Mrv1572004221606012D          

 14 14  0  0  0  0            999 V2000
   -1.4879   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    1.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0770   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905    0.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2579   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1240    0.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030   -1.6756    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5905   -0.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
> <DATABASE_ID>
CHEM019713

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].C[N+]1=CN(CC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13N2.ClH/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;/h2-8,10H,9H2,1H3;1H/q+1;/p-1

> <INCHI_KEY>
FCRZSGZCOGHOGF-UHFFFAOYSA-M

> <FORMULA>
C11H13ClN2

> <MOLECULAR_WEIGHT>
208.69

> <EXACT_MASS>
208.0767261

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.675296524372456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-benzyl-3-methyl-1H-imidazol-3-ium chloride

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-1.7454033438050789

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
8.809999999999999

> <JCHEM_REFRACTIVITY>
53.465300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-benzyl-1-methylimidazol-1-ium chloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Benzyl-3-methylimidazolium chloride

> <CAS>
36443-80-8

$$$$