Molecule

ID:56186

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄ClN₃O₂S
Molecular Mass
311.78716
Exact Mass
311.04952538
Charge
0
InChI
InChI=1S/C13H14ClN3O2S/c1-3-9-4-5-10(8-12(9)20(18,19)15-2)11-6-7-13(14)17-16-11/h4-8,15H,3H2,1-2H3
InChIKey
CFTUMCPZELTRDX-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1S(=O)(=O)NC)c1ccc(nn1)Cl
Isomeric Smiles
c1(c(cc(cc1)c1nnc(cc1)Cl)S(=O)(=O)NC)CC
Calculated Properties
JChem
Acid pKa
10.173143
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.4207873
LogD (pH = 7.4)
2.4201498
Log P
2.4207978
Molar Refractivity
81.0915
Polarizability
32.168556
Polar Surface Area
71.95
Rotatable Bonds
3
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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