Molecule

ID:32415

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇BrN₂O₂
Molecular Mass
361.23308
Exact Mass
360.04733979
Charge
0
InChI
InChI=1S/C17H17BrN2O2/c1-12(13-5-3-2-4-6-13)19-17(22)14-7-9-15(10-8-14)20-16(21)11-18/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)
InChIKey
IFHYYVBBGMKHDT-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)C(=O)NC(c1ccccc1)C
Isomeric Smiles
C(=O)(NC(c1ccccc1)C)c1ccc(NC(=O)CBr)cc1
Calculated Properties
JChem
Acid pKa
13.133569
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1491597
LogD (pH = 7.4)
3.149159
Log P
3.1491597
Molar Refractivity
91.6642
Polarizability
33.97527
Polar Surface Area
58.2
Rotatable Bonds
5
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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