Molecule

ID:86805

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₃N₄O₂S
Molecular Mass
391.66016
Exact Mass
389.95117959
Charge
0
InChI
InChI=1S/C13H9Cl3N4O2S/c1-23-12-19-10(15)9(11(16)20-12)6-17-22-13(21)18-8-4-2-7(14)3-5-8/h2-6H,1H3,(H,18,21)
InChIKey
CGWNIRREBYOCTB-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(Cl)c(c(n1)Cl)/C=N/OC(=O)Nc1ccc(cc1)Cl
Isomeric Smiles
n1c(nc(c(c1Cl)/C=N/OC(=O)Nc1ccc(cc1)Cl)Cl)SC
Calculated Properties
JChem
Acid pKa
12.371059
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
5.3818007
LogD (pH = 7.4)
5.381797
Log P
5.381801
Molar Refractivity
96.6532
Polarizability
35.296886
Polar Surface Area
76.47
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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