Mrv1533004241521212D          

 16 17  0  0  0  0            999 V2000
   -2.7512    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8946    4.3527    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044395

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(CN1C=CN=C1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10Cl2N2O/c12-8-1-2-9(10(13)5-8)11(16)6-15-4-3-14-7-15/h1-5,7,11,16H,6H2

> <INCHI_KEY>
UKVLTPAGJIYSGN-UHFFFAOYSA-N

> <FORMULA>
C11H10Cl2N2O

> <MOLECULAR_WEIGHT>
257.11

> <EXACT_MASS>
256.0170184

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.53084840108504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethan-1-ol

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.3806793866666665

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.763125964238885

> <JCHEM_PKA_STRONGEST_BASIC>
6.76736251803177

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
64.0942

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
a-(2,4-dichlorophenyl)-1H-imidazole-1-ethanol

> <CAS>
24155-42-8

$$$$