Molecule

ID:35251

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃BrO
Molecular Mass
241.12432
Exact Mass
240.01497704
Charge
0
InChI
InChI=1S/C11H13BrO/c1-7-4-5-10(6-8(7)2)11(13)9(3)12/h4-6,9H,1-3H3
InChIKey
INDOZXXMTNQGHR-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1ccc(c(c1)C)C)Br
Isomeric Smiles
c1(C(=O)C(Br)C)cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
16.092398
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.8493395
LogD (pH = 7.4)
3.8493395
Log P
3.8493395
Molar Refractivity
58.7738
Polarizability
22.084555
Polar Surface Area
17.07
Rotatable Bonds
2
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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