Mrv0541 02231219242D          

 10 10  0  0  0  0            999 V2000
   10.4060   -7.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223   -6.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675   -6.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8675   -5.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223   -5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060   -4.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178   -5.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0599   -6.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4178   -6.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9036   -7.4193    0.0000 O   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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022490

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1CCC(=O)OCC1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c7-4-1-2-6(9)10-3-5(4)8/h4-5,7-8H,1-3H2

> <INCHI_KEY>
QFCPIZSGDXQFDK-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.1412

> <EXACT_MASS>
146.057908808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.640574603235596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dihydroxyoxepan-2-one

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-1.1111185783333335

> <ALOGPS_LOGS>
0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.029365193006132

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.331015322940821

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1863277181032297

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
32.2331

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
solerole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Solerol

> <CAS>
27610-27-1

$$$$