Mrv1572004191601092D          

  8  8  0  0  0  0            999 V2000
    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
    0.7823    2.3761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9678    1.3657    0.0000 Cl  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
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004040

> <DATABASE_NAME>
chemdb

> <SMILES>
ClCC1(CCl)COC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8Cl2O/c6-1-5(2-7)3-8-4-5/h1-4H2

> <INCHI_KEY>
CXURGFRDGROIKG-UHFFFAOYSA-N

> <FORMULA>
C5H8Cl2O

> <MOLECULAR_WEIGHT>
155.02

> <EXACT_MASS>
153.9952203

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.02711450793612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-bis(chloromethyl)oxetane

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.1323007716666664

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1328255593233685

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
34.3196

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-bis(chloromethyl)oxetane

> <JCHEM_VEBER_RULE>
1

> <NAME>
Oxetane, 3,3-bis(chloromethyl)-

> <CAS>
78-71-7

$$$$