Molecule

ID:80018

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrO
Molecular Mass
269.17748
Exact Mass
268.04627716
Charge
0
InChI
InChI=1S/C13H17BrO/c1-2-3-4-5-6-13(15)11-7-9-12(14)10-8-11/h7-10H,2-6H2,1H3
InChIKey
LDVBFPQTLJKTLV-UHFFFAOYSA-N
Canonic Smiles
CCCCCCC(=O)c1ccc(cc1)Br
Isomeric Smiles
O=C(c1ccc(cc1)Br)CCCCCC
Calculated Properties
JChem
Acid pKa
17.10995
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.7784567
LogD (pH = 7.4)
4.7784567
Log P
4.7784567
Molar Refractivity
67.1145
Polarizability
25.97267
Polar Surface Area
17.07
Rotatable Bonds
6
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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