Mrv0541 02241207582D          

  9  9  0  0  0  0            999 V2000
   -0.9484    0.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    0.7421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484   -0.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084   -0.6596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000538

> <DATABASE_NAME>
foodb

> <SMILES>
OC(=O)C1CC(=C)CN1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c1-4-2-5(6(8)9)7-3-4/h5,7H,1-3H2,(H,8,9)

> <INCHI_KEY>
PEYQZZMUNYLHII-UHFFFAOYSA-N

> <FORMULA>
C6H9NO2

> <MOLECULAR_WEIGHT>
127.1412

> <EXACT_MASS>
127.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.688946378896896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylidenepyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-2.4732942640513387

> <ALOGPS_LOGS>
0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9614290941020185

> <JCHEM_PKA_STRONGEST_BASIC>
10.48199967963638

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
32.2364

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylidenepyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000538

> <GENERIC_NAME>
(±)-4-Methylene-2-pyrrolidinecarboxylic acid

$$$$