Molecule

ID:83242

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀Cl₃N₃OS
Molecular Mass
398.6941
Exact Mass
396.961016
Charge
0
InChI
InChI=1S/C16H10Cl3N3OS/c17-9-5-7-10(8-6-9)20-16(23)21-13-14(24-22-15(13)19)11-3-1-2-4-12(11)18/h1-8H,(H2,20,21,23)
InChIKey
TZLBFJPKDMHTHA-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1c(Cl)nsc1c1ccccc1Cl)Nc1ccc(cc1)Cl
Isomeric Smiles
s1c(c(c(n1)Cl)NC(=O)Nc1ccc(cc1)Cl)c1c(cccc1)Cl
Calculated Properties
JChem
Acid pKa
9.642822
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
5.764481
LogD (pH = 7.4)
5.7621593
Log P
5.764511
Molar Refractivity
102.3898
Polarizability
38.58038
Polar Surface Area
54.02
Rotatable Bonds
3
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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