Mrv0541 02241210142D          

  6  6  0  0  0  0            999 V2000
   -0.9484   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    0.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    0.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026552

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3

> <INCHI_KEY>
VLBGIFUKQYTZCN-UHFFFAOYSA-N

> <FORMULA>
C5H9N

> <MOLECULAR_WEIGHT>
83.1317

> <EXACT_MASS>
83.073499293

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.745860732456615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2,3-dihydro-1H-pyrrole

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.5898708663333332

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.397499334752975

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
26.799100000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2,3-dihydro-1H-pyrrole

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Methyl-2-pyrroline

> <SYNONYMS>
(+)-2,3-Dihydro-3-methyl-1H-pyrrole

$$$$