Molecule

ID:32416

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆BrClN₂O₃
Molecular Mass
411.67754
Exact Mass
410.00328206
Charge
0
InChI
InChI=1S/C17H16BrClN2O3/c1-11(24-15-5-3-2-4-14(15)19)17(23)21-13-8-6-12(7-9-13)20-16(22)10-18/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)
InChIKey
KRSMIMMMSIVFSP-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccc(cc1)NC(=O)C(Oc1ccccc1Cl)C
Isomeric Smiles
C(=O)(Nc1ccc(NC(=O)CBr)cc1)C(Oc1c(Cl)cccc1)C
Calculated Properties
JChem
Acid pKa
12.783029
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.861218
LogD (pH = 7.4)
3.8612163
Log P
3.8612182
Molar Refractivity
98.7815
Polarizability
36.865067
Polar Surface Area
67.43
Rotatable Bonds
6
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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