Mrv1572011271518022D          

  5  5  0  0  0  0            999 V2000
   -0.4124   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003969

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1CCO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2

> <INCHI_KEY>
VEZXCJBBBCKRPI-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.063

> <EXACT_MASS>
72.021129369

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
6.5457433799020786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxetan-2-one

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.13910989933333343

> <ALOGPS_LOGS>
0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.059542213312479

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
15.553099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β propiolactone

> <JCHEM_VEBER_RULE>
1

> <NAME>
beta-Propiolactone

> <CAS>
57-57-8

> <SYNONYMS>
2-Oxetanone; propiolactone

$$$$