Mrv0541 02231219192D          

 14 14  0  0  0  0            999 V2000
    0.3572   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.6205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002016

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO4/c10-7(9(13)14)5-1-3-6(4-2-5)8(11)12/h1-4,7H,10H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
VTMJKPGFERYGJF-UHFFFAOYSA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.1721

> <EXACT_MASS>
195.053157781

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.428382351188063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[amino(carboxy)methyl]benzoic acid

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-1.8747018318066273

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8986566975291894

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.380172117606545

> <JCHEM_PKA_STRONGEST_BASIC>
8.865241928462746

> <JCHEM_POLAR_SURFACE_AREA>
100.61999999999999

> <JCHEM_REFRACTIVITY>
47.6175

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carboxyphenylglycine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002016

> <GENERIC_NAME>
4-Carboxyphenylglycine

> <SYNONYMS>
(+-)- alpha-amino-4-carboxy-Benzeneacetic acid; (S)-4-carboxyphenylglycine; 4-Carboxylphenylglycine; 4-CPG

$$$$