Molecule

ID:75693

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅Br
Molecular Mass
227.1408
Exact Mass
226.03571248
Charge
0
InChI
InChI=1S/C11H15Br/c1-8-5-9(11(2,3)4)7-10(12)6-8/h5-7H,1-4H3
InChIKey
VHUIMCRJBRTILQ-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Br)cc(c1)C(C)(C)C
Isomeric Smiles
Brc1cc(cc(c1)C)C(C)(C)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.800476
LogD (pH = 7.4)
4.800476
Log P
4.800476
Molar Refractivity
57.3879
Polarizability
22.062235
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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