Molecule

ID:77160

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrNO₂
Molecular Mass
254.08002
Exact Mass
252.9738405
Charge
0
InChI
InChI=1S/C10H8BrNO2/c11-5-9(13)6-1-2-8-7(3-6)4-10(14)12-8/h1-3H,4-5H2,(H,12,14)
InChIKey
WHLZVVMOQHTDAX-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc2c(c1)CC(=O)N2
Isomeric Smiles
N1C(=O)Cc2c1ccc(c2)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.764031
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3525368
LogD (pH = 7.4)
1.3525349
Log P
1.3525368
Molar Refractivity
57.7244
Polarizability
21.023598
Polar Surface Area
46.17
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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