Mrv1652303102016522D          

 13 13  0  0  0  0            999 V2000
   11.0658  -10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -9.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0658   -9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408   -9.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -9.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2408  -10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283  -11.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033  -11.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909  -10.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033   -9.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7659  -10.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5909  -12.0233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4782   -8.4511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096072

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)

> <INCHI_KEY>
PQFMNVGMJJMLAE-UHFFFAOYSA-N

> <FORMULA>
C9H12N2O2

> <MOLECULAR_WEIGHT>
180.2038

> <EXACT_MASS>
180.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.562462407833028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-3-(4-hydroxyphenyl)propanamide

> <ALOGPS_LOGP>
-0.65

> <JCHEM_LOGP>
-0.194346581161179

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.42337641463116

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.518871395725094

> <JCHEM_PKA_STRONGEST_BASIC>
8.027456876173645

> <JCHEM_POLAR_SURFACE_AREA>
89.34

> <JCHEM_REFRACTIVITY>
48.9194

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(4-hydroxyphenyl)propanamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096072

> <GENERIC_NAME>
Tyrosinamide

$$$$