Mrv0541 05061311392D          

  7  7  0  0  0  0            999 V2000
   -0.7703   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9128   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033438

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6O2/c6-5-3-1-2-4-7-5/h2,4H,1,3H2

> <INCHI_KEY>
VEFDLKXOSOFUIN-UHFFFAOYSA-N

> <FORMULA>
C5H6O2

> <MOLECULAR_WEIGHT>
98.0999

> <EXACT_MASS>
98.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.329548385970492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.6060990156666666

> <ALOGPS_LOGS>
0.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.15911865169973

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
25.0022

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-Hydroxy-4-pentenoic acid d-lactone

> <CAS>
26638-97-1

$$$$