Molecule

ID:32367

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅BrN₂O₂
Molecular Mass
347.2065
Exact Mass
346.03168973
Charge
0
InChI
InChI=1S/C16H15BrN2O2/c1-19(14-8-3-2-4-9-14)16(21)12-6-5-7-13(10-12)18-15(20)11-17/h2-10H,11H2,1H3,(H,18,20)
InChIKey
URJBPVUGKYLWFM-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)N(c1ccccc1)C
Isomeric Smiles
C(=O)(N(c1ccccc1)C)c1cc(NC(=O)CBr)ccc1
Calculated Properties
JChem
Acid pKa
13.322186
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8897462
LogD (pH = 7.4)
2.8897457
Log P
2.8897462
Molar Refractivity
87.3071
Polarizability
32.323383
Polar Surface Area
49.41
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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