Mrv0541 02241204562D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Na  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  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0298

> <DATABASE_NAME>
t3db

> <SMILES>
O[As](O)(=O)O[Na]

> <INCHI_IDENTIFIER>
InChI=1S/AsH3O4.Na/c2-1(3,4)5;/h(H3,2,3,4,5);/q;+1/p-1

> <INCHI_KEY>
XCVRTGQHVBWRJB-UHFFFAOYSA-M

> <FORMULA>
AsH2NaO4

> <MOLECULAR_WEIGHT>
163.9248

> <EXACT_MASS>
163.906674644

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.59105888593009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(sodiooxy)arsonic acid

> <JCHEM_LOGP>
-0.2025999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.814237482120523

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9656842315859167

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
7.9223

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sodiooxyarsonic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D0298

> <NAME>
Sodium arsenate

> <CAS>
7631-89-2

> <SYNONYMS>
Arsenic acid, monosodium salt; Monosodium arsenate; Sodium arsenic acid; Sodium dihydrogen arsenate; Sodium dihydrogen orthoarsenate

> <TYPES>
Inorganic Compound; Arsenic Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound

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