Mrv1572004221606502D          

  5  4  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  4  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
M  END
> <DATABASE_ID>
CHEM020571

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CBr

> <INCHI_IDENTIFIER>
InChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3

> <INCHI_KEY>
HLVFKOKELQSXIQ-UHFFFAOYSA-N

> <FORMULA>
C4H9Br

> <MOLECULAR_WEIGHT>
137.02

> <EXACT_MASS>
135.988763

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
11.28809504279782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromo-2-methylpropane

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.2658132260000006

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
28.04

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyl bromide

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-Bromo-2-methylpropane

> <CAS>
78-77-3

$$$$