Mrv1572004221604062D          

 20 21  0  0  0  0            999 V2000
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  2  0  0  0  0
 12  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18  7  1  4  0  0  0
 18 13  2  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017611

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=NC1=CC(Cl)=C(Cl)C=C1)C1=C(O)C(Cl)=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Cl4NO2/c14-6-3-8(12(19)11(17)4-6)13(20)18-7-1-2-9(15)10(16)5-7/h1-5,19H,(H,18,20)

> <INCHI_KEY>
SJQBHPJLLIJASD-UHFFFAOYSA-N

> <FORMULA>
C13H7Cl4NO2

> <MOLECULAR_WEIGHT>
351.0

> <EXACT_MASS>
348.9230893

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76748278424283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzene-1-carboximidic acid

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
6.555200675666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.54285987735359

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9403191083207685

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2706570726505305

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
83.5467

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-Dichlorosalicyl-3,4-dichloroanilide

> <CAS>
1154-59-2

> <SYNONYMS>
3,5-dichloro-N-(3,4-dichlorophenyl)-2-hydroxybenzamide; TCSA

$$$$