Mrv0541 02241223382D          

 11 11  0  0  0  0            999 V2000
    0.1235    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6189   -0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620    0.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -1.1556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026121

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C1OC(=O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O5/c1-2(7)5-3(8)4(9)6(10)11-5/h2-5,7-9H,1H3

> <INCHI_KEY>
VASLEPDZAKCNJX-UHFFFAOYSA-N

> <FORMULA>
C6H10O5

> <MOLECULAR_WEIGHT>
162.1406

> <EXACT_MASS>
162.05282343

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
14.6702658876053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-one

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-1.6983632193333331

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.630963283447127

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.63249703131222

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0639700858110572

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
33.2351

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Rhamnono-1,4-lactone

> <CAS>
20031-16-7

$$$$