Molecule

ID:113166

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BrO
Molecular Mass
271.19336
Exact Mass
270.06192723
Charge
0
InChI
InChI=1S/C13H19BrO/c1-8(14)12(15)13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3
InChIKey
XABYMCZQJXPCLR-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)C12CC3CC(C2)CC(C1)C3)Br
Isomeric Smiles
C12(C(=O)C(Br)C)CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
17.789831
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.001005
LogD (pH = 7.4)
4.001005
Log P
4.001005
Molar Refractivity
64.17
Polarizability
25.235405
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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