Mrv0541 05061308072D          

  9  9  0  0  0  0            999 V2000
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    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
    0.5678    1.9393    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
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007312

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)C1=NCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO/c1-2-7(9)6-4-3-5-8-6/h2-5H2,1H3

> <INCHI_KEY>
OVNCGQSYSSYBPO-UHFFFAOYSA-N

> <FORMULA>
C7H11NO

> <MOLECULAR_WEIGHT>
125.1683

> <EXACT_MASS>
125.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.097467356027952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dihydro-2H-pyrrol-5-yl)propan-1-one

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.5593758659999999

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.015318515735796

> <JCHEM_PKA_STRONGEST_BASIC>
3.836374530417409

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
36.016799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4,5-dihydro-3H-pyrrol-2-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-PROPIONYLPYRROLINE

> <CAS>
133447-37-7

> <SYNONYMS>
3,4-Dihydro-5-propanoyl-2H-pyrrole

$$$$