Mrv0541 02231217112D          

  7  7  0  0  0  0            999 V2000
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 N   0  3  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
    0.5678    1.9393    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  1   5   1
M  END
> <DATABASE_ID>
DB03789

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C[NH+]=C1C

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

> <INCHI_KEY>
GIWQSPITLQVMSG-UHFFFAOYSA-O

> <FORMULA>
C5H9N2

> <MOLECULAR_WEIGHT>
97.1384

> <EXACT_MASS>
97.076573298

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5816008480646884

> <JCHEM_AVERAGE_POLARIZABILITY>
11.06534065295018

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethyl-1H-imidazol-3-ium

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
0.20151658933333344

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.143034235543747

> <JCHEM_POLAR_SURFACE_AREA>
19.07

> <JCHEM_REFRACTIVITY>
39.1624

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03789

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01226

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dimethylimidazolium Ion

$$$$