Molecule

ID:82136

General Information
Structure
Molecular Formula
C₁₂H₁₉Br
Molecular Mass
243.18326
Exact Mass
242.06701261
Charge
0
InChI
InChI=1S/C12H19Br/c1-2-11-4-9-3-10(5-11)7-12(13,6-9)8-11/h9-10H,2-8H2,1H3
InChIKey
QUUCNKWMKRZRGC-UHFFFAOYSA-N
Canonic Smiles
CCC12CC3CC(C1)CC(C2)(C3)Br
Isomeric Smiles
BrC12CC3CC(C1)CC(C3)(C2)CC
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.8575323
LogD (pH = 7.4)
3.8575323
Log P
3.8575323
Molar Refractivity
58.9887
Polarizability
23.270105
Polar Surface Area
0.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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