Molecule

ID:36065

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂BrClN₂O₃
Molecular Mass
359.60298
Exact Mass
357.97198193
Charge
0
InChI
InChI=1S/C13H12BrClN2O3/c1-2-20-13(19)12-11(17-10(18)6-15)8-5-7(14)3-4-9(8)16-12/h3-5,16H,2,6H2,1H3,(H,17,18)
InChIKey
GFZGMULCZOKUER-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1NC(=O)CCl)cc(cc2)Br
Isomeric Smiles
c1(ccc2[nH]c(c(c2c1)NC(=O)CCl)C(=O)OCC)Br
Calculated Properties
JChem
Acid pKa
10.495439
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.5460968
LogD (pH = 7.4)
3.545789
Log P
3.5461006
Molar Refractivity
81.0349
Polarizability
31.394056
Polar Surface Area
71.19
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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