Molecule

ID:82676

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉Cl₃N₄O₂S
Molecular Mass
403.67086
Exact Mass
401.95117959
Charge
0
InChI
InChI=1S/C14H9Cl3N4O2S/c15-9-3-1-8(2-4-9)10(22)6-24-14-20-19-11(23-14)5-21-7-18-12(16)13(21)17/h1-4,7H,5-6H2
InChIKey
LRRSXKCEVIBRJP-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)C(=O)CSc1nnc(o1)Cn1cnc(c1Cl)Cl
Isomeric Smiles
n1(c(c(Cl)nc1)Cl)Cc1nnc(o1)SCC(=O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.279224
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.836796
LogD (pH = 7.4)
2.8381908
Log P
2.8382087
Molar Refractivity
96.533
Polarizability
35.999508
Polar Surface Area
73.81
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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