Molecule

ID:59008

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄BrNO
Molecular Mass
280.16036
Exact Mass
279.02587607
Charge
0
InChI
InChI=1S/C13H14BrNO/c1-7-4-5-10-11(6-7)15-9(3)12(10)13(16)8(2)14/h4-6,8,15H,1-3H3
InChIKey
JZURJGJLYVEGCA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc2c(c1)[nH]c(c2C(=O)C(Br)C)C
Isomeric Smiles
c12cc(ccc1c(c([nH]2)C)C(=O)C(C)Br)C
Calculated Properties
JChem
Acid pKa
13.654496
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6342413
LogD (pH = 7.4)
3.634241
Log P
3.6342413
Molar Refractivity
69.9688
Polarizability
27.22694
Polar Surface Area
32.86
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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