Mrv1572004191601112D          

  5  5  0  0  0  0            999 V2000
   -0.4763    2.1263    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
  2  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>
CHEM004119

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1CO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3

> <INCHI_KEY>
RBACIKXCRWGCBB-UHFFFAOYSA-N

> <FORMULA>
C4H8O

> <MOLECULAR_WEIGHT>
72.107

> <EXACT_MASS>
72.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.27680330027075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethyloxirane

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.8921219113333332

> <ALOGPS_LOGS>
-0.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1785991250782715

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
19.9863

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-butyleneoxide

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,2-Butylene oxide

> <CAS>
106-88-7

> <SYNONYMS>
1,2-Butyleneoxide; 1,2-Epoxybutane; 1,2-epoxybutane; 2-ethyloxirane; Butane, 1,2-epoxy-

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