Mrv1652305271900212D          

 14 14  0  0  0  0            999 V2000
   24.7805  -16.1483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4950  -17.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -18.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -18.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -17.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4950  -15.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7805  -16.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -18.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -19.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -19.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -19.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6369  -20.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0660  -20.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3514  -21.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022285

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)CNC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c1-14-9(12)7-11-10(13)8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H,11,13)

> <INCHI_KEY>
XTKVNQKOTKPCKM-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.66571822389457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(phenylformamido)acetate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.6714395403333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.934330272613664

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3086239874329317

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
50.88680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (phenylformamido)acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022285

> <GENERIC_NAME>
Methylhippuric acid

$$$$