Mrv1533004201500402D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
    1.4289   -0.0000    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02601

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)

> <INCHI_KEY>
LJCWONGJFPCTTL-UHFFFAOYSA-N

> <FORMULA>
C8H9NO3

> <MOLECULAR_WEIGHT>
167.164

> <EXACT_MASS>
167.058243154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.178825341830112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.44

> <JCHEM_LOGP>
-1.7765108551703703

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.552728375989512

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.739817834330522

> <JCHEM_PKA_STRONGEST_BASIC>
8.570924470080937

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
42.342200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylglycine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02601

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Hydroxyphenylglycine

> <SYNONYMS>
(+/-)-alpha-amino-4-hydroxybenzeneacetic acid; (RS)-2-(4-hydroxyphenyl)glycine; dl-p-hydroxyphenylglycine; p-hydroxyphenylglycine

$$$$