Molecule

ID:79409

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈Cl₃N₃OS
Molecular Mass
360.64612
Exact Mass
358.94536593
Charge
0
InChI
InChI=1S/C13H8Cl3N3OS/c14-11(12(15)16)13(20)19-8-4-5-10(18-7-8)21-9-3-1-2-6-17-9/h1-7H,(H,19,20)
InChIKey
KNJGVCXGEZXRID-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(Cl)Cl)C(=O)Nc1ccc(nc1)Sc1ccccn1
Isomeric Smiles
N(c1cnc(cc1)Sc1ncccc1)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
11.6824465
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.052502
LogD (pH = 7.4)
4.0528235
Log P
4.05285
Molar Refractivity
99.7569
Polarizability
33.312584
Polar Surface Area
54.88
Rotatable Bonds
4
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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