Mrv1652306031607042D          

 20 21  0  0  0  0            999 V2000
   -2.1434    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    4.9500    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
   -3.5724    6.1875    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
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    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
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  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>
CHEM043588

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Br4NO2/c14-6-1-2-11(9(16)4-6)18-13(20)8-3-7(15)5-10(17)12(8)19/h1-5,19H,(H,18,20)

> <INCHI_KEY>
YLNWVMNMQPPHAY-UHFFFAOYSA-N

> <FORMULA>
C13H7Br4NO2

> <MOLECULAR_WEIGHT>
528.82

> <EXACT_MASS>
524.72103

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
36.44343800694536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
7.214032471666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.801415422830151

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1938758244279812

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1477993503668311

> <JCHEM_POLAR_SURFACE_AREA>
52.82000000000001

> <JCHEM_REFRACTIVITY>
94.81870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dibromo-N-(2,4-dibromophenyl)-2-hydroxybenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3,5-Dibromo-N-(2,4-dibromophenyl)-2-hydroxybenzamide

> <CAS>
4372-73-0

$$$$