Mrv1572004161621582D          

 22 23  0  0  0  0            999 V2000
    5.0013   -1.2375    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
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    4.2868    0.0000    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   -2.4750    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   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
    5.1118   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  1  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 22 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM001123

> <DATABASE_NAME>
chemdb

> <SMILES>
O[As](O)(=O)C1=CC=C(C=C1)\N=N\C1=CC=C(C=C1)[As](O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12As2N2O6/c17-13(18,19)9-1-5-11(6-2-9)15-16-12-7-3-10(4-8-12)14(20,21)22/h1-8H,(H2,17,18,19)(H2,20,21,22)/b16-15+

> <INCHI_KEY>
ITRMROGJSNWFKO-FOCLMDBBSA-N

> <FORMULA>
C12H12As2N2O6

> <MOLECULAR_WEIGHT>
430.079

> <EXACT_MASS>
429.912726

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
33.0155499535316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(E)-2-(4-arsonophenyl)diazen-1-yl]phenyl}arsonic acid

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
2.1121999999999996

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.6909200344781383

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.088928919727316

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39081209344293744

> <JCHEM_POLAR_SURFACE_AREA>
139.78

> <JCHEM_REFRACTIVITY>
72.35379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azophenylarsonate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1303

> <NAME>
p-Azobenzenearsonate

> <CAS>
7334-23-8

> <SYNONYMS>
(4,4'-Azodiphenyl)bisarsonic acid; 4-((4-Arsonophenyl)diazenyl)phenylarsonic acid; ABA; Azobenzenearsonate; Azophenylarsonate; P-ABA; P-Azobenzenearsonate; P-azobenzenearsonate; P-Azobenzenearsonic acid; P-Azophenylarsonate; Para-azobenzenearsonate

> <TYPES>
Arsenic Compound; Organic Compound; Aromatic Hydrocarbon; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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