Molecule

ID:86785

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₃N₅S₂
Molecular Mass
404.72512
Exact Mass
402.92867032
Charge
0
InChI
InChI=1S/C13H8Cl3N5S2/c1-22-12-17-9(16)5-10(18-12)23-13-19-11(20-21-13)6-2-7(14)4-8(15)3-6/h2-5H,1H3,(H,19,20,21)
InChIKey
XERXXUYDWZHACS-UHFFFAOYSA-N
Canonic Smiles
CSc1nc(cc(n1)Cl)Sc1nnc([nH]1)c1cc(Cl)cc(c1)Cl
Isomeric Smiles
[nH]1c(nnc1c1cc(cc(c1)Cl)Cl)Sc1nc(nc(c1)Cl)SC
Calculated Properties
JChem
Acid pKa
7.704563
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
5.7999315
LogD (pH = 7.4)
5.6530404
Log P
5.8023553
Molar Refractivity
111.6464
Polarizability
38.09672
Polar Surface Area
67.35
Rotatable Bonds
4
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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