Molecule

ID:32385

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃BrN₂O₂
Molecular Mass
333.17992
Exact Mass
332.01603967
Charge
0
InChI
InChI=1S/C15H13BrN2O2/c16-10-14(19)17-12-6-8-13(9-7-12)18-15(20)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,19)(H,18,20)
InChIKey
PQSJTGMCJDDSAV-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)NC(=O)c1ccccc1
Isomeric Smiles
C(=O)(Nc1ccc(NC(=O)CBr)cc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.871494
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.0256798
LogD (pH = 7.4)
3.0256662
Log P
3.02568
Molar Refractivity
84.1912
Polarizability
30.49931
Polar Surface Area
58.2
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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