Mrv1652304272018202D          

  9  9  0  0  0  0            999 V2000
    1.2788    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889   -0.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    1.4521    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  3  1  0  0  0  0
  2  4  1  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  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005441

> <DATABASE_NAME>
CDB

> <SMILES>
CCC1=CN=C(CC)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2/c1-3-6-5-8-7(4-2)9-6/h5H,3-4H2,1-2H3,(H,8,9)

> <INCHI_KEY>
ZOQVDXYAPXAFRW-UHFFFAOYSA-N

> <FORMULA>
C7H12N2

> <MOLECULAR_WEIGHT>
124.187

> <EXACT_MASS>
124.100048394

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.848626382483587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-diethyl-1H-imidazole

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.4004600886666663

> <ALOGPS_LOGS>
-0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.966592797815895

> <JCHEM_PKA_STRONGEST_BASIC>
7.753931850359116

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
37.754099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-diethyl-3H-imidazole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005441

> <GENERIC_NAME>
2-ethyl-4-ethylimidazole

$$$$