Molecule

ID:86771

General Information
Structure
MolImage
Molecular Formula
C₁₃H₇Cl₄N₃OS
Molecular Mass
395.09118
Exact Mass
392.90639358
Charge
0
InChI
InChI=1S/C13H7Cl4N3OS/c14-6-1-7(15)3-9(2-6)19-13(22)20-12(21)10-4-8(16)5-18-11(10)17/h1-5H,(H2,19,20,21,22)
InChIKey
YDCUZGHEYGBMIR-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(cc(c1)Cl)NC(=S)NC(=O)c1cc(Cl)cnc1Cl
Isomeric Smiles
N(C(=O)c1cc(cnc1Cl)Cl)C(=S)Nc1cc(cc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
5.223377
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.600962
LogD (pH = 7.4)
3.7770486
Log P
5.0287466
Molar Refractivity
95.9486
Polarizability
35.984158
Polar Surface Area
54.02
Rotatable Bonds
2
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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