Molecule

ID:32263

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇BrN₂O₂
Molecular Mass
361.23308
Exact Mass
360.04733979
Charge
0
InChI
InChI=1S/C17H17BrN2O2/c1-20(12-13-7-3-2-4-8-13)17(22)14-9-5-6-10-15(14)19-16(21)11-18/h2-10H,11-12H2,1H3,(H,19,21)
InChIKey
DQGJTIVIDHRNGD-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1C(=O)N(Cc1ccccc1)C
Isomeric Smiles
C(=O)(c1c(NC(=O)CBr)cccc1)N(Cc1ccccc1)C
Calculated Properties
JChem
Acid pKa
12.270349
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6062605
LogD (pH = 7.4)
3.6062553
Log P
3.6062608
Molar Refractivity
92.1421
Polarizability
33.977295
Polar Surface Area
49.41
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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