Mrv0541 02241204112D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1773

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCC(C)Br

> <INCHI_IDENTIFIER>
InChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3

> <INCHI_KEY>
NEBYCXAKZCQWAW-UHFFFAOYSA-N

> <FORMULA>
C6H13Br

> <MOLECULAR_WEIGHT>
165.071

> <EXACT_MASS>
164.020063063

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.268814107565696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromohexane

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.206552754333333

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.1892

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromohexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1773

> <NAME>
2-Bromohexane

> <CAS>
3377-86-4

> <SYNONYMS>
2-Hexyl bromide

> <TYPES>
Organic Compound; Organobromide; Bromide Compound; Industrial/Workplace Toxin; Synthetic Compound

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