Molecule

ID:101552

General Information
Structure
Molecular Formula
C₁₈H₂₅BrO
Molecular Mass
337.2945
Exact Mass
336.10887742
Charge
0
InChI
InChI=1S/C18H25BrO/c1-6-12-9-14-15(10-13(12)16(20)11-19)18(4,5)8-7-17(14,2)3/h9-10H,6-8,11H2,1-5H3
InChIKey
BBHJYKJAWKZSHS-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc2c(cc1CC)C(C)(C)CCC2(C)C
Isomeric Smiles
c12c(cc(c(c1)C(=O)CBr)CC)C(CCC2(C)C)(C)C
Calculated Properties
JChem
Acid pKa
15.68419
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
5.838109
LogD (pH = 7.4)
5.838109
Log P
5.838109
Molar Refractivity
89.3693
Polarizability
34.09665
Polar Surface Area
17.07
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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