Molecule

ID:32337

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇BrN₂O₂
Molecular Mass
313.19028
Exact Mass
312.04733979
Charge
0
InChI
InChI=1S/C13H17BrN2O2/c1-9(2)7-12(17)15-10-3-5-11(6-4-10)16-13(18)8-14/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,16,18)
InChIKey
RUQCQVJNHBFQRZ-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)NC(=O)CC(C)C
Isomeric Smiles
C(=O)(Nc1ccc(NC(=O)CBr)cc1)CC(C)C
Calculated Properties
JChem
Acid pKa
13.68285
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.603629
LogD (pH = 7.4)
2.603629
Log P
2.6036294
Molar Refractivity
77.2972
Polarizability
28.34104
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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