Mrv0541 02241203542D          

 14 14  0  0  0  0            999 V2000
   11.7223  -10.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674   -9.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518   -8.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674   -8.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6827   -8.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -8.2803    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   11.1702  -10.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7767   -8.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7223   -7.3902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   -7.5267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972   -9.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5079   -8.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6827   -9.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0152   -7.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB006256

> <DATABASE_NAME>
M2MDB

> <SMILES>
OCC1OC(O[As](O)(O)=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C5H11AsO8/c7-1-2-3(8)4(9)5(13-2)14-6(10,11)12/h2-5,7-9H,1H2,(H2,10,11,12)

> <INCHI_KEY>
RYJJOMQPAAUFBF-UHFFFAOYSA-N

> <FORMULA>
C5H11AsO8

> <MOLECULAR_WEIGHT>
274.0576

> <EXACT_MASS>
273.966988745

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.49923026237424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}arsonic acid

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-2.5046

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.93490792265432

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8394227440880986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981146014940057

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
35.318599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyarsonic acid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24139

> <GENERIC_NAME>
Ribose-1-arsenate

$$$$