Mrv1572004221604122D          

 25 26  0  0  0  0            999 V2000
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    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    0.8250    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
   -2.1434   -0.4125    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
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    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   -2.8875    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
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 Br  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   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 13  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23 18  2  0  0  0  0
 24 12  1  0  0  0  0
 24 16  1  0  0  0  0
 25  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017735

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=N/OC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)C1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,19H/b16-6+

> <INCHI_KEY>
XTFNPKDYCLFGPV-OMCISZLKSA-N

> <FORMULA>
C13H7Br2N3O6

> <MOLECULAR_WEIGHT>
461.022

> <EXACT_MASS>
458.870161

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
34.450954264824794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dibromo-4-[(1E)-[(2,4-dinitrophenoxy)imino]methyl]phenol

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.845055425666667

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.037275746119676

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.306347768931712

> <JCHEM_PKA_STRONGEST_BASIC>
0.7252097313089965

> <JCHEM_POLAR_SURFACE_AREA>
133.45999999999998

> <JCHEM_REFRACTIVITY>
92.59949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromofenoxim

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bromofenoxim

> <CAS>
13181-17-4

> <SYNONYMS>
2,6-dibromo-4-[(1E)-[(2,4-dinitrophenoxy)imino]methyl]phenol

$$$$