Mrv1652306031607422D          

 13 13  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 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
    2.1434   -0.4125    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
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13 10  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044103

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(Cl)C(O)=C(C=C1Cl)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H5Cl2NO3/c1-3-4(8)2-5(10(12)13)7(11)6(3)9/h2,11H,1H3

> <INCHI_KEY>
VMBRJHMTAZXHES-UHFFFAOYSA-N

> <FORMULA>
C7H5Cl2NO3

> <MOLECULAR_WEIGHT>
222.02

> <EXACT_MASS>
220.9646484

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.46574813940096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4-dichloro-3-methyl-6-nitrophenol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.3311754256666664

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.658207849739233

> <JCHEM_PKA_STRONGEST_BASIC>
-7.755008864063048

> <JCHEM_POLAR_SURFACE_AREA>
66.05000000000001

> <JCHEM_REFRACTIVITY>
50.014399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dichloro-3-methyl-6-nitrophenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phenol, 2,4-dichloro-3-methyl-6-nitro-

> <CAS>
39549-27-4

$$$$