Molecule

ID:84573

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Br
Molecular Mass
199.08764
Exact Mass
198.00441235
Charge
0
InChI
InChI=1S/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
InChIKey
RRTLQRYOJOSPEA-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(C)c(c(c1)C)Br
Isomeric Smiles
Brc1c(cc(cc1C)C)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
4.282263
LogD (pH = 7.4)
4.282263
Log P
4.282263
Molar Refractivity
48.8044
Polarizability
18.336641
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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