Molecule

ID:73505

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrO
Molecular Mass
269.17748
Exact Mass
268.04627716
Charge
0
InChI
InChI=1S/C13H17BrO/c1-9(2)8-11-4-6-12(7-5-11)13(15)10(3)14/h4-7,9-10H,8H2,1-3H3
InChIKey
SVGMFVCPJFHTRE-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)C(=O)C(Br)C)C
Isomeric Smiles
O=C(c1ccc(cc1)CC(C)C)C(C)Br
Calculated Properties
JChem
Acid pKa
16.049093
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.5120745
LogD (pH = 7.4)
4.5120745
Log P
4.5120745
Molar Refractivity
67.4832
Polarizability
25.808258
Polar Surface Area
17.07
Rotatable Bonds
4
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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