Mrv0541 02241204372D          

  5  4  0  0  0  0            999 V2000
    0.8250    1.4289    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
    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1772

> <DATABASE_NAME>
t3db

> <SMILES>
CCC(C)Br

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

> <INCHI_KEY>
UPSXAPQYNGXVBF-UHFFFAOYSA-N

> <FORMULA>
C4H9Br

> <MOLECULAR_WEIGHT>
137.018

> <EXACT_MASS>
135.988762935

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.23356091768898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-bromobutane

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.317415424333333

> <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>
27.9872

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromobutane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1772

> <NAME>
2-Bromobutane

> <CAS>
78-76-2

> <SYNONYMS>
(+/-)-2-Bromobutane; 2-Bromo-butane; 2-Butyl bromide; Methylethylbromomethane; Sec-butyl bromide; sec-C4H9Br; Secondary butyl bromide

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

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