Mrv1652305271900222D          

  9  8  0  0  0  0            999 V2000
   14.2086  -15.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4941  -15.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3507  -15.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7797  -15.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363  -15.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0652  -15.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7797  -14.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9218  -15.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6363  -16.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022703

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)CNC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO3/c1-2-4(7)6-3-5(8)9/h2H,1,3H2,(H,6,7)(H,8,9)

> <INCHI_KEY>
LZCXCXDOGAEFQX-UHFFFAOYSA-N

> <FORMULA>
C5H7NO3

> <MOLECULAR_WEIGHT>
129.114

> <EXACT_MASS>
129.042593095

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.919920160797718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(prop-2-enamido)acetic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.572335947

> <ALOGPS_LOGS>
-0.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.62688099323789

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.839946980922358

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6265124656156366

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
30.094900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-acryloylglycine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022703

> <GENERIC_NAME>
N-Acryloylglycine

$$$$