Mrv0541 05041407262D          

  7  7  0  0  0  0            999 V2000
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4946

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3

> <INCHI_KEY>
SECXISVLQFMRJM-UHFFFAOYSA-N

> <FORMULA>
C5H9NO

> <MOLECULAR_WEIGHT>
99.1311

> <EXACT_MASS>
99.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.70290517539099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methylpyrrolidin-2-one

> <ALOGPS_LOGP>
-0.72

> <JCHEM_LOGP>
-0.35593323266666665

> <ALOGPS_LOGS>
0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9968110272926051

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
27.1546

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylpyrrolidone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4946

> <NAME>
1-Methyl-2-pyrrolidone

> <CAS>
872-50-4

> <SYNONYMS>
1-Methyl-2-pyrrolidinone; 1-Methylazacyclopentan-2-one; N-Methyl-alpha-pyrrolidinone; N-Methyl-alpha-pyrrolidone; N-Methyl-gamma-butyrolactam; NMP

> <TYPES>
Organic Compound; Solvent; Amine; Amide; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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