Molecule

ID:36085

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrNO
Molecular Mass
280.16036
Exact Mass
279.02587607
Charge
0
InChI
InChI=1S/C13H14BrNO/c1-8(7-14)13(16)12-9(2)15-11-6-4-3-5-10(11)12/h3-6,8,15H,7H2,1-2H3
InChIKey
JRDQGDOFMHHYBI-UHFFFAOYSA-N
Canonic Smiles
BrCC(C(=O)c1c(C)[nH]c2c1cccc2)C
Isomeric Smiles
c1cc2c(cc1)c(c([nH]2)C)C(=O)C(CBr)C
Calculated Properties
JChem
Acid pKa
13.571828
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3320549
LogD (pH = 7.4)
3.3320544
Log P
3.3320549
Molar Refractivity
69.7076
Polarizability
27.297596
Polar Surface Area
32.86
Rotatable Bonds
3
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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