Mrv1652306031607422D          

 14 14  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  4  0  0  0
 14  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044108

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)=NC1=C(Cl)C=C(Br)C(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H8BrCl2NO/c1-4-6(10)3-7(11)9(8(4)12)13-5(2)14/h3H,1-2H3,(H,13,14)

> <INCHI_KEY>
MRPNWLPYJSSISQ-UHFFFAOYSA-N

> <FORMULA>
C9H8BrCl2NO

> <MOLECULAR_WEIGHT>
296.97

> <EXACT_MASS>
294.916632

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
24.123703414729277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-bromo-2,6-dichloro-3-methylphenyl)ethanimidic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.428676221

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.16791556151878

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9786440856205062

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
63.9497

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-bromo-2,6-dichloro-3-methylphenyl)ethanimidic acid

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-(4-Bromo-2,6-dichloro-3-methylphenyl)acetamide

> <CAS>
68399-95-1

$$$$