Molecule

ID:59330

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrNO
Molecular Mass
280.16036
Exact Mass
279.02587607
Charge
0
InChI
InChI=1S/C13H14BrNO/c1-8(14)13(16)12-9(2)15(3)11-7-5-4-6-10(11)12/h4-8H,1-3H3
InChIKey
HJCJRAHORMTLBI-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)c1c(C)n(c2c1cccc2)C)Br
Isomeric Smiles
c1(c(n(c2c1cccc2)C)C)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
15.672877
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.344496
LogD (pH = 7.4)
3.344496
Log P
3.344496
Molar Refractivity
69.8243
Polarizability
27.225052
Polar Surface Area
22.0
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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