Mrv1652306031606332D          

 20 21  0  0  0  0            999 V2000
   -1.4257   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5642    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    1.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212    1.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7376    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796    2.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189    1.0280    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.2911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    2.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507    2.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  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  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  9  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043053

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC1NC(CO)=C(Cl)N1CC1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20BrClN2O/c1-2-3-4-14-18-13(10-20)15(17)19(14)9-11-5-7-12(16)8-6-11/h5-8,14,18,20H,2-4,9-10H2,1H3

> <INCHI_KEY>
DYIJKOZDPIUEEU-UHFFFAOYSA-N

> <FORMULA>
C15H20BrClN2O

> <MOLECULAR_WEIGHT>
359.69

> <EXACT_MASS>
358.044754

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.43501346122003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-[(4-bromophenyl)methyl]-2-butyl-5-chloro-2,3-dihydro-1H-imidazol-4-yl}methanol

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.9240165829999993

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.80754595677325

> <JCHEM_PKA_STRONGEST_BASIC>
0.8956438911154184

> <JCHEM_POLAR_SURFACE_AREA>
35.5

> <JCHEM_REFRACTIVITY>
97.89210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{1-[(4-bromophenyl)methyl]-2-butyl-5-chloro-2,3-dihydroimidazol-4-yl}methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
1H-Imidazole-5-methanol, 1-[(4-bromophenyl)methyl]-2-butyl-4-chloro-

> <CAS>
151012-31-6

$$$$