Mrv0541 02241207482D          

  9  9  0  0  0  0            999 V2000
    0.4531    0.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4531   -1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -0.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9489    1.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027519

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)C1OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h2-5,7H,1H3

> <INCHI_KEY>
BGMOXLYBBTWIMD-UHFFFAOYSA-N

> <FORMULA>
C6H8O3

> <MOLECULAR_WEIGHT>
128.1259

> <EXACT_MASS>
128.047344122

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.120147330946518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(1-hydroxyethyl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
0.32285567133333304

> <ALOGPS_LOGS>
0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.119655587318821

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.064019116409544

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0495755799134594

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
31.6287

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(1-hydroxyethyl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
L-erythro-5-(1-Hydroxyethyl)-2(5H)-furanone

> <CAS>
54621-96-4

$$$$