Mrv0541 02241203532D          

  4  3  0  0  0  0            999 V2000
   11.6147  -13.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4397  -13.4188    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   12.8523  -14.1332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523  -12.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012259

> <DATABASE_NAME>
bmdb

> <SMILES>
C[As](O)O

> <INCHI_IDENTIFIER>
InChI=1S/CH5AsO2/c1-2(3)4/h3-4H,1H3

> <INCHI_KEY>
OXBIRPQQKCQWGV-UHFFFAOYSA-N

> <FORMULA>
CH5AsO2

> <MOLECULAR_WEIGHT>
123.9708

> <EXACT_MASS>
123.950550821

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.3403560539950945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylarsonous acid

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-0.9956999999999999

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.750355548875898

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.648861683976767

> <JCHEM_PKA_STRONGEST_BASIC>
-5.445117379325137

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
11.0749

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.08e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylarsonous acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012259

> <GENERIC_NAME>
Methylarsonite

$$$$