Mrv1652309272007442D          

 12 12  0  0  0  0            999 V2000
 9994.8588 9994.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.7181 9996.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4320 9996.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1481 9996.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8621 9996.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.1481 9997.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0038 9996.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2895 9996.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5748 9996.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5748 9995.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2893 9994.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.0038 9995.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 10  1  0  0  0  0
  7  2  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002199

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=O)CCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

> <INCHI_KEY>
NMHMNPHRMNGLLB-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.971746796751624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.7519974486666663

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.50593673911279

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.214213970870649

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958297991799353

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.947500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyphenyl propionic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002199

> <GENERIC_NAME>
Desaminotyrosine

> <SYNONYMS>
3-(4'-Hydroxyphenyl)-propionate; 3-(4'-Hydroxyphenyl)-propionic acid; 3-(4'-Hydroxyphenyl)propionic acid; 3-(4-Hydroxy-phenyl)-propionate; 3-(4-Hydroxy-phenyl)-propionic acid; 3-(4-Hydroxyphenyl)-propionate; 3-(4-Hydroxyphenyl)-propionic acid; 3-(4-Hydroxyphenyl)propanoate; 3-(4-Hydroxyphenyl)propanoic acid; 3-(4-Hydroxyphenyl)propionate; 3-(p-Hydroxyphenyl)propionate; 3-(p-Hydroxyphenyl)propionic acid; 3-(para-Hydroxyphenyl)propionate; 3-(para-Hydroxyphenyl)propionic acid; 4-(4-Hydroxyphenylpropanoate; 4-(4-Hydroxyphenylpropanoic acid; 4-hydroxy-(9CI)benzenepropanoate; 4-hydroxy-(9CI)benzenepropanoic acid; 4-hydroxy-benzenepropanoate; 4-hydroxy-benzenepropanoic acid; 4-Hydroxybenzenepropanoate; 4-Hydroxybenzenepropanoic acid; 4-Hydroxyphenylpropionate; 4-Hydroxyphenylpropionic acid; b-(p-Hydroxyphenyl)propionate; b-(p-Hydroxyphenyl)propionic acid; beta-(p-hydroxyphenyl)propionate; beta-(p-hydroxyphenyl)propionic acid; Dihydro-p-coumarate; Dihydro-p-coumaric acid; hydro-p-coumarate; hydro-p-coumaric acid; N-hydroxysuccinimide ester; p-hydroxy-benzene propionate; p-hydroxy-benzene propionic acid; p-hydroxy-hydrocinnamate; p-hydroxy-hydrocinnamic acid; p-Hydroxyhydrocinnamate; p-Hydroxyhydrocinnamic acid; p-hydroxyphenylpropionate; p-hydroxyphenylpropionic acid; Phloretate; Phloretic acid; Phloretinate; Phloretinic acid

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