Molecule

ID:86773

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₃N₃OS
Molecular Mass
360.64612
Exact Mass
358.94536593
Charge
0
InChI
InChI=1S/C13H8Cl3N3OS/c14-7-5-8(11(16)17-6-7)12(20)19-13(21)18-10-4-2-1-3-9(10)15/h1-6H,(H2,18,19,20,21)
InChIKey
UBRFOGZBVJWUPQ-UHFFFAOYSA-N
Canonic Smiles
S=C(NC(=O)c1cc(Cl)cnc1Cl)Nc1ccccc1Cl
Isomeric Smiles
N(C(=O)c1cc(cnc1Cl)Cl)C(=S)Nc1ccccc1Cl
Calculated Properties
JChem
Acid pKa
5.3434663
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.0617323
LogD (pH = 7.4)
3.187807
Log P
4.4247017
Molar Refractivity
91.1438
Polarizability
34.05671
Polar Surface Area
54.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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