Molecule

ID:79968

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrO
Molecular Mass
269.17748
Exact Mass
268.04627716
Charge
0
InChI
InChI=1S/C13H17BrO/c1-2-3-4-5-11-6-8-12(9-7-11)13(15)10-14/h6-9H,2-5,10H2,1H3
InChIKey
AVYNDJWQMUOSJZ-UHFFFAOYSA-N
Canonic Smiles
CCCCCc1ccc(cc1)C(=O)CBr
Isomeric Smiles
O=C(c1ccc(cc1)CCCCC)CBr
Calculated Properties
JChem
Acid pKa
15.627849
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.5454283
LogD (pH = 7.4)
4.5454283
Log P
4.5454283
Molar Refractivity
67.6427
Polarizability
25.8069
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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