Mrv0541 02241205252D          

  7  6  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1786

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3

> <INCHI_KEY>
MNDIARAMWBIKFW-UHFFFAOYSA-N

> <FORMULA>
C6H13Br

> <MOLECULAR_WEIGHT>
165.071

> <EXACT_MASS>
164.020063063

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.627291493112367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromohexane

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.2345463946666664

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
37.371399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromohexane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1786

> <NAME>
1-Bromohexane

> <CAS>
111-25-1

> <SYNONYMS>
1-Hexyl bromide; Bromohexane; Hexyl bromide; N-hexyl bromide

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

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