Mrv1652306031608042D          

  5  5  0  0  0  0            999 V2000
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044333

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3

> <INCHI_KEY>
PQXKWPLDPFFDJP-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.107

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.317381806327605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyloxirane

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.7861745410000001

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.198514461093033

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
19.8811

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butylene oxide

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,3-epoxybutane

> <CAS>
3266-23-7

$$$$