Mrv1652305261923552D          

 11 11  0  0  0  0            999 V2000
   26.6862   -3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4006   -4.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2572   -4.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9717   -4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862   -4.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9717   -5.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2572   -6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6862   -7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2572   -7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9717   -7.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002210

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)

> <INCHI_KEY>
ZGUNAGUHMKGQNY-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.184036718073749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-phenylacetic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4713050150898814

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2288299519523336

> <JCHEM_PKA_STRONGEST_BASIC>
8.639773464530531

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
40.3613

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-α-phenylglycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002210

> <GENERIC_NAME>
2-Phenylglycine

> <SYNONYMS>
(+/-)-a-phenylglycine; (+/-)-alpha-phenylglycine; 2-amino-2-phenylacetate; 2-amino-2-phenylacetic acid; 2-phenyl-glycine; alpha-amino-alpha-toluate; alpha-amino-alpha-toluic acid; alpha-amino-benzeneacetate; alpha-amino-benzeneacetic acid; alpha-aminobenzeneacetate; alpha-aminobenzeneacetic acid; alpha-aminophenylacetate; alpha-aminophenylacetic acid; alpha-phenylgycine; amino(phenyl)acetate; amino(phenyl)acetic acid; aminophenylacetic acid; DL-2-phenyl-glycine; DL-a-aminophenylacetate; DL-a-aminophenylacetic acid; DL-a-phenylglycine; DL-alpha-aminophenylacetate; DL-alpha-aminophenylacetic acid; DL-alpha-phenylaminoacetate; DL-alpha-phenylaminoacetic acid; DL-alpha-phenylglycine; DL-phenylglycine

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