Mrv0541 02241205252D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    0.8250    0.0000    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
  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
M  END
> <DATABASE_ID>
T3D1781

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3

> <INCHI_KEY>
MPPPKRYCTPRNTB-UHFFFAOYSA-N

> <FORMULA>
C4H9Br

> <MOLECULAR_WEIGHT>
137.018

> <EXACT_MASS>
135.988762935

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.50249970582489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromobutane

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.3454090646666668

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
28.1694

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromobutane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1781

> <NAME>
1-Bromobutane

> <CAS>
109-65-9

> <SYNONYMS>
1-BROMO-BUTANE; 1-Butyl bromide; BBU; Bromo butane; Bromobutane; Butyl bromide; N-butyl bromide; N-butylbromide; n-C4H9Br

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

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