Mrv0541 02241218522D          

 12 12  0  0  0  0            999 V2000
   -0.0004   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -1.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1446   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    1.6912    0.0000 N   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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000741

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CCCN1.O=C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/2C4H7NO/c2*6-4-2-1-3-5-4/h1-3H2,(H,5,6);2,5-6H,1,3H2

> <INCHI_KEY>
DSCOHTVBTNDPQA-UHFFFAOYSA-N

> <FORMULA>
C8H14N2O2

> <MOLECULAR_WEIGHT>
170.209

> <EXACT_MASS>
170.105527702

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
8.704712436826298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydro-1H-pyrrol-2-ol; pyrrolidin-2-one

> <JCHEM_LOGP>
-0.5796092983333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.712610886975895

> <JCHEM_PKA_STRONGEST_BASIC>
8.516453204816518

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
22.2579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydro-1H-pyrrol-2-ol; pyrrolidone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000741

> <GENERIC_NAME>
2-Pyrrolidinone

$$$$