Mrv1652304272018222D          

  6  6  0  0  0  0            999 V2000
   -1.2352    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005454

> <DATABASE_NAME>
CDB

> <SMILES>
CN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3

> <INCHI_KEY>
MCTWTZJPVLRJOU-UHFFFAOYSA-N

> <FORMULA>
C4H6N2

> <MOLECULAR_WEIGHT>
82.106

> <EXACT_MASS>
82.053098201

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.590372119588176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-1H-imidazole

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.07845185866666653

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.817722029546911

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
23.909499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylimidazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005454

> <GENERIC_NAME>
1-Methylimidazole

$$$$