Mrv1572004191601442D          

  8  8  0  0  0  0            999 V2000
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005907

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(CBr)OCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H9BrO2/c1-5(4-6)7-2-3-8-5/h2-4H2,1H3

> <INCHI_KEY>
LADSNESNVGBQKO-UHFFFAOYSA-N

> <FORMULA>
C5H9BrO2

> <MOLECULAR_WEIGHT>
181.029

> <EXACT_MASS>
179.978593

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
14.009997516042972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(bromomethyl)-2-methyl-1,3-dioxolane

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.3299748859999991

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054566061962047

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
34.1732

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(bromomethyl)-2-methyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

> <NAME>
TRANS-2-TRANS-4-HEPTADIEN-1-OL

> <CAS>
33467-79-7

$$$$