Mrv0541 05061305522D          

  8  8  0  0  0  0            999 V2000
   -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    1.9393    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
    1.2822    2.3518    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  1  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01451

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3

> <INCHI_KEY>
DQBQWWSFRPLIAX-UHFFFAOYSA-N

> <FORMULA>
C6H9NO

> <MOLECULAR_WEIGHT>
111.1418

> <EXACT_MASS>
111.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.01402445253885

> <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)ethan-1-one

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.8588400190000001

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.440199812800223

> <JCHEM_PKA_STRONGEST_BASIC>
3.7718036484536803

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
31.389899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-1-pyrroline

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01451

> <GENERIC_NAME>
2-acetyl-1-pyrroline

> <SYNONYMS>
1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone; 1-Pyrroline, 2-acetyl; 2-Acetyl-1-pyrolline

$$$$