Molecule

ID:72401

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈BrNO
Molecular Mass
284.19212
Exact Mass
283.0571762
Charge
0
InChI
InChI=1S/C13H18BrNO/c1-4-12(14)13(16)15-11-7-5-10(6-8-11)9(2)3/h5-9,12H,4H2,1-3H3,(H,15,16)
InChIKey
IITUTNLTZIOBLZ-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Nc1ccc(cc1)C(C)C)Br
Isomeric Smiles
C(=O)(Nc1ccc(cc1)C(C)C)C(Br)CC
Calculated Properties
JChem
Acid pKa
13.784839
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.270091
LogD (pH = 7.4)
4.270091
Log P
4.270091
Molar Refractivity
71.8664
Polarizability
26.97582
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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