Mrv1652306031607072D          

 11 11  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
    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
    0.7145    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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043640

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(Cl)C(N)=C(Cl)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C7H6BrCl2N/c1-3-4(8)2-5(9)7(11)6(3)10/h2H,11H2,1H3

> <INCHI_KEY>
YMEGPUJTODAJBS-UHFFFAOYSA-N

> <FORMULA>
C7H6BrCl2N

> <MOLECULAR_WEIGHT>
254.94

> <EXACT_MASS>
252.906068

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
19.95942224345144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromo-2,6-dichloro-3-methylaniline

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.6345832293333333

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.881745775057283

> <JCHEM_PKA_STRONGEST_BASIC>
1.296124468607985

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
53.032000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-2,6-dichloro-3-methylaniline

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Bromo-2,6-dichloro-3-methylaniline

> <CAS>
62406-68-2

$$$$