Molecule

ID:36068

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O₃
Molecular Mass
280.70692
Exact Mass
280.06146997
Charge
0
InChI
InChI=1S/C13H13ClN2O3/c1-7-3-4-9-8(5-7)11(16-10(17)6-14)12(15-9)13(18)19-2/h3-5,15H,6H2,1-2H3,(H,16,17)
InChIKey
DABNUAPLFQXLSA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1c([nH]c2c1cc(C)cc2)C(=O)OC
Isomeric Smiles
c1(ccc2[nH]c(c(c2c1)NC(=O)CCl)C(=O)OC)C
Calculated Properties
JChem
Acid pKa
10.760356
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.9339592
LogD (pH = 7.4)
2.9337907
Log P
2.9339614
Molar Refractivity
73.7047
Polarizability
28.448359
Polar Surface Area
71.19
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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