Mrv1652306031607182D          

 21 22  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    1.4289    0.8250    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   -1.6500    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
   -1.4289   -2.4750    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
    0.0000    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
    0.7145    1.2375    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
   -2.1434   -2.8875    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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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
  3  2  2  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 12 10  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  2  0  0  0  0
 20 16  2  0  0  0  0
 21  8  1  0  0  0  0
 21 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012679

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1=C(C=CC(OC2=C(Cl)C=C(Cl)C=C2)=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)

> <INCHI_KEY>
IUSYSZLVZMUVDO-UHFFFAOYSA-N

> <FORMULA>
C13H7Cl2NO5

> <MOLECULAR_WEIGHT>
328.1

> <EXACT_MASS>
326.9701277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.1983780048258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.2791894489999995

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0306799199344168

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7438080786427803

> <JCHEM_POLAR_SURFACE_AREA>
92.35000000000001

> <JCHEM_REFRACTIVITY>
76.48929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dichlorophenoxy)-2-nitrobenzoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzoic acid, 5-(2,4-dichlorophenoxy)-2-nitro-

> <CAS>
53774-07-5

> <SYNONYMS>
Bifenox-Säure

$$$$