Mrv2104 09182121062D          

 14 14  0  0  0  0            999 V2000
   13.2028   -9.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4884   -9.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739   -9.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0595   -9.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0595  -10.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450   -9.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305   -9.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161   -9.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161   -8.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305   -7.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450   -8.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2028   -8.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9173   -9.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4884  -10.3080    0.0000 O   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001176

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)

> <INCHI_KEY>
GCWCVCCEIQXUQU-UHFFFAOYNA-N

> <FORMULA>
C9H9NO4

> <MOLECULAR_WEIGHT>
195.174

> <EXACT_MASS>
195.053157774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0033554891988694427

> <JCHEM_AVERAGE_POLARIZABILITY>
18.37927412803407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-2-(phenylformamido)acetic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.23680579733333326

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.838440829900973

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.973411864866809

> <JCHEM_PKA_STRONGEST_BASIC>
-2.352955241206125

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
47.3161

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-hydroxyhippuric acid

> <JCHEM_VEBER_RULE>
0

$$$$