Mrv0541 02241203532D          

  5  4  0  0  0  0            999 V2000
   11.8209  -13.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459  -13.4187    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   12.6459  -14.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459  -12.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4709  -13.4187    0.0000 O   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
  5  2  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0012258

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/CH5AsO3/c1-2(3,4)5/h1H3,(H2,3,4,5)

> <INCHI_KEY>
QYPPRTNMGCREIM-UHFFFAOYSA-N

> <FORMULA>
CH5AsO3

> <MOLECULAR_WEIGHT>
139.9702

> <EXACT_MASS>
139.945465443

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.140744707305412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylarsonic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-0.9120999999999997

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.5814908650188

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196018882390285

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
11.8974

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
monomethylarsonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012258

> <GENERIC_NAME>
Methylarsonate

$$$$