Mrv0541 02241204212D          

 10 10  0  0  0  0            999 V2000
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0310

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H7AsO3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H,(H2,8,9,10)

> <INCHI_KEY>
LVKZSFMYNWRPJX-UHFFFAOYSA-N

> <FORMULA>
C6H7AsO3

> <MOLECULAR_WEIGHT>
202.0396

> <EXACT_MASS>
201.961115507

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.767879890368281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylarsonic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.9284000000000003

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.784724146536238

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.459947007756358

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
32.046400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenylarsonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0310

> <NAME>
Benzenearsonic acid

> <CAS>
98-05-5

> <SYNONYMS>
Benzenearsonate; Monophenylarsonic acid; PhAsO(OH)2; Phenylarsonic acid

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

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