Mrv1652305231920442D          

 12 12  0  0  1  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  2  1  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5 12  1  0  0  0  0
  2  6  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0000822

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O4/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)

> <INCHI_KEY>
YHXHKYRQLYQUIH-UHFFFAOYSA-N

> <FORMULA>
C8H8O4

> <MOLECULAR_WEIGHT>
168.1467

> <EXACT_MASS>
168.042258744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.644347996836352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-(4-hydroxyphenyl)acetic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.5922703229999999

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475213707677849

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3028147671822787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.105652938089659

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
40.6847

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxymandelic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000822

> <GENERIC_NAME>
p-Hydroxymandelic acid

> <SYNONYMS>
(+/-)-alpha,4-dihydroxy-Benzeneacetate; (+/-)-alpha,4-dihydroxy-Benzeneacetic acid; (R)-4-Hydroxymandelate; (RS)-p-Hydroxymandelate; (RS)-p-Hydroxymandelic acid; (S)-4-Hydroxymandelate; 2-(4-Hydroxyphenyl)-2-hydroxyacetate; 2-(4-Hydroxyphenyl)-2-hydroxyacetic acid; 3-Dimethylallyl-4-hydroxymandelate; 3-Dimethylallyl-4-hydroxymandelic acid; 4-Hydroxy-DL-mandelate; 4-Hydroxy-DL-mandelic acid; 4-Hydroxymandelate; 4-Hydroxymandelic acid; 4-Hydroxyphenylglycolate; 4-Hydroxyphenylglycolic acid; alpha,4-dihydroxy-Benzeneacetate; alpha,4-dihydroxy-Benzeneacetic acid; alpha,4-Dihydroxybenzeneacetate; alpha,4-Dihydroxybenzeneacetic acid; D-4-hydroxymandelate; D-p-hydroxymandelate; delta-4-hydroxymandelate; delta-p-hydroxymandelate; DL-4-Hydroxymandelate; DL-4-Hydroxymandelic acid; DL-p-Hydroxymandelate; DL-p-Hydroxymandelic acid; DL-p-Hydroxyphenylglycolate; DL-p-Hydroxyphenylglycolic acid; Hydroxy(4-hydroxyphenyl)acetate; Hydroxy(4-hydroxyphenyl)acetic acid; L-4-hydroxymandelate; L-p-hydroxymandelate; p-hydroxy-Mandelate; p-hydroxy-Mandelic acid; p-Hydroxymandelate; p-Hydroxymandelic acid; p-Hydroxyphenylglycolate; p-Hydroxyphenylglycolic acid

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