Mrv1572004191601182D          

  6  7  0  0  0  0            999 V2000
    2.4283    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004351

> <DATABASE_NAME>
chemdb

> <SMILES>
C1OC1C1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2

> <INCHI_KEY>
ZFIVKAOQEXOYFY-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.09

> <EXACT_MASS>
86.036779433

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.243178862979612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2'-bioxirane

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.14594182000000028

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.897288361931879

> <JCHEM_POLAR_SURFACE_AREA>
21.759999999999998

> <JCHEM_REFRACTIVITY>
19.458399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2'-bioxirane

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,2'-Bioxirane

> <CAS>
1464-53-5

> <SYNONYMS>
1,2:3,4-Diepoxybutane (see <i>Monographs</i> on 1,3-Butadiene); Diepoxybutane

$$$$