Mrv1652305271900322D          

 10  9  0  0  0  0            999 V2000
   11.8201   -7.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4076   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8201   -5.9752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5826   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   -5.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451   -5.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326   -5.2607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1076   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951   -7.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022303

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO3/c1-2-3-5(8)7-4-6(9)10/h2H,1,3-4H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
UKISAGFGRDHYFO-UHFFFAOYSA-N

> <FORMULA>
C6H9NO3

> <MOLECULAR_WEIGHT>
143.1406

> <EXACT_MASS>
143.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.804168011765078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(but-3-enamido)acetic acid

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.4875124283333333

> <ALOGPS_LOGS>
-0.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.659456232820723

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9791898794746783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4457501550632674

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
34.7192

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
but-3-enamidoacetic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022303

> <GENERIC_NAME>
Vinylacetylglycine

$$$$