Mrv1652306031609072D          

  8  8  0  0  0  0            999 V2000
    0.7823    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    1.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM011681

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1(CO)COC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-2-6(3-7)4-8-5-6/h7H,2-5H2,1H3

> <INCHI_KEY>
UNMJLQGKEDTEKJ-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.16

> <EXACT_MASS>
116.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.81982782367893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-ethyloxetan-3-yl)methanol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
0.1484568813333329

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.969606005147277

> <JCHEM_PKA_STRONGEST_BASIC>
-2.812094333348581

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
31.043899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-ethyloxetan-3-yl)methanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-Ethyl-3-oxetanemethanol

> <CAS>
3047-32-3

> <SYNONYMS>
3-ethyloxetane-3-methanol

$$$$