Molecule

ID:35590

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO
Molecular Mass
284.19212
Exact Mass
283.0571762
Charge
0
InChI
InChI=1S/C13H18BrNO/c1-4-10-8-6-7-9(3)12(10)15-13(16)11(14)5-2/h6-8,11H,4-5H2,1-3H3,(H,15,16)
InChIKey
FQEYEYMDNNCHGH-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1c(C)cccc1CC)Br
Isomeric Smiles
N(C(=O)C(Br)CC)c1c(cccc1CC)C
Calculated Properties
JChem
Acid pKa
13.746119
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.4964933
LogD (pH = 7.4)
4.4964933
Log P
4.4964933
Molar Refractivity
72.359
Polarizability
26.904997
Polar Surface Area
29.1
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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