Molecule

ID:32328

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrClN₂O₂
Molecular Mass
333.60876
Exact Mass
331.99271738
Charge
0
InChI
InChI=1S/C12H14BrClN2O2/c1-2-3-11(17)15-8-4-5-9(14)10(6-8)16-12(18)7-13/h4-6H,2-3,7H2,1H3,(H,15,17)(H,16,18)
InChIKey
JVSPTSFRBUGGGJ-UHFFFAOYSA-N
Canonic Smiles
CCCC(=O)Nc1ccc(c(c1)NC(=O)CBr)Cl
Isomeric Smiles
c1(NC(=O)CBr)cc(NC(=O)CCC)ccc1Cl
Calculated Properties
JChem
Acid pKa
12.192051
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9206548
LogD (pH = 7.4)
2.920648
Log P
2.9206548
Molar Refractivity
77.5534
Polarizability
28.49864
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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