Molecule

ID:86890

General Information
Structure
MolImage
Molecular Formula
C₁₅H₈Cl₃N₃O₂S
Molecular Mass
400.66692
Exact Mass
398.94028055
Charge
0
InChI
InChI=1S/C15H8Cl3N3O2S/c16-10-3-1-8(2-4-10)11(22)7-24-15-21-20-14(23-15)9-5-12(17)19-13(18)6-9/h1-6H,7H2
InChIKey
HWDDVCBHUJBVCN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)CSc1nnc(o1)c1cc(Cl)nc(c1)Cl
Isomeric Smiles
o1c(nnc1SCC(=O)c1ccc(cc1)Cl)c1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
14.281408
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.2476273
LogD (pH = 7.4)
4.2476273
Log P
4.2476273
Molar Refractivity
108.7468
Polarizability
37.10578
Polar Surface Area
68.88
Rotatable Bonds
5
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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