Mrv0541 02241218482D          

 14 14  0  0  0  0            999 V2000
    0.7428    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -1.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467   -0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -1.0318    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012564

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CCNC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)

> <INCHI_KEY>
CWXYHOHYCJXYFQ-UHFFFAOYSA-N

> <FORMULA>
C10H11NO3

> <MOLECULAR_WEIGHT>
193.1992

> <EXACT_MASS>
193.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7260759123645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(phenylformamido)propanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.7625582206666668

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.013640059658911

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.114758100786617

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8473296628331987

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
50.81710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-alanine, N-benzoyl-

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012564

> <GENERIC_NAME>
Betamipron

$$$$