Mrv1572004221607022D          

 13 14  0  0  0  0            999 V2000
   -1.3222    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    2.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3435    2.5701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    2.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020791

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(NC=N1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9ClN2/c1-7-10(13-6-12-7)8-2-4-9(11)5-3-8/h2-6H,1H3,(H,12,13)

> <INCHI_KEY>
MBKWNJVQSFBLQI-UHFFFAOYSA-N

> <FORMULA>
C10H9ClN2

> <MOLECULAR_WEIGHT>
192.65

> <EXACT_MASS>
192.045426

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.87702545839379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-chlorophenyl)-4-methyl-1H-imidazole

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.1574171239999997

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.62437547499972

> <JCHEM_PKA_STRONGEST_BASIC>
6.425600410483879

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
53.422799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-chlorophenyl)-5-methyl-3H-imidazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
Lofemizole

> <CAS>
65571-68-8

$$$$