Mrv1652304272018222D          

  7  7  0  0  0  0            999 V2000
   -1.9889   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005457

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=NC=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2/c1-2-5-6-3-4-7-5/h3-4H,2H2,1H3,(H,6,7)

> <INCHI_KEY>
PQAMFDRRWURCFQ-UHFFFAOYSA-N

> <FORMULA>
C5H8N2

> <MOLECULAR_WEIGHT>
96.1304

> <EXACT_MASS>
96.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.678497861146107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-1H-imidazole

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.6783763706666667

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.795824394988866

> <JCHEM_PKA_STRONGEST_BASIC>
7.390187206497965

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
28.0804

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1H-imidazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005457

> <GENERIC_NAME>
2-Ethylimidazole

$$$$