Mrv1652305261923552D          

  6  6  0  0  0  0            999 V2000
   18.7986   -4.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3466   -4.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6791   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9340   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7591   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0140   -4.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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
M  END
> <DATABASE_ID>
BMDB0002039

> <DATABASE_NAME>
bmdb

> <SMILES>
O=C1CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)

> <INCHI_KEY>
HNJBEVLQSNELDL-UHFFFAOYSA-N

> <FORMULA>
C4H7NO

> <MOLECULAR_WEIGHT>
85.1045

> <EXACT_MASS>
85.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.701938043572053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyrrolidin-2-one

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.5796092983333335

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.745904083510304

> <JCHEM_PKA_STRONGEST_BASIC>
-1.826277890342777

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
22.2579

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidone

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0002039

> <GENERIC_NAME>
2-Pyrrolidinone

> <SYNONYMS>
1-Methyl-2-pyrrolidinone; 2-Oxopyrrolidine; 2-Pyrol4-aminobutyric acid lactam; 2-pyrrolidinone; 2-Pyrrolidone; 2-pyrrolidone for synthesis; 2-Pyrrolidone-Butyrolactam; alpha-Pyrrolidinone; alpha-Pyrrolidone; Aminobutyric acid lactam; Aminobutyric lactam; Aminobutyrolactam; Butyrolactam; gamma-Aminobutyric lactam; gamma-Butyrolactam; N-Methyl-2-pyrrolidinone; pyrrolidin-2-one; Pyrrolidinone; Pyrrolidon; Pyrrolidone; Pyrrolidone-2; Tetrahydropyrrolone

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