Mrv1572004191604302D          

  8  8  0  0  0  0            999 V2000
    0.0059   -1.5764    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
   -0.3297   -0.8227    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
    0.5678    1.1143    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
    0.9803   -0.1553    0.0000 N   0  3  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
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
CHEM015546

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1=[NH+]C=C(C)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2/c1-3-6-7-4-5(2)8-6/h4H,3H2,1-2H3,(H,7,8)/p+1

> <INCHI_KEY>
ULKLGIFJWFIQFF-UHFFFAOYSA-O

> <FORMULA>
C6H11N2

> <MOLECULAR_WEIGHT>
111.167

> <EXACT_MASS>
111.091674782

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.215112977892982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyl-5-methyl-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
0.877937693666667

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.091438714062278

> <JCHEM_PKA_STRONGEST_BASIC>
7.832573171514949

> <JCHEM_POLAR_SURFACE_AREA>
29.93

> <JCHEM_REFRACTIVITY>
44.0423

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-4-methyl-3H-imidazol-1-ium

> <JCHEM_VEBER_RULE>
1

> <NAME>
1H-Imidazole, 2-ethyl-4-methyl-

> <CAS>
931-36-2

> <SYNONYMS>
2-Ethyl-4-methyl-1H-imidazole; 2-ethyl-4-methylimidazole

$$$$