Molecule

ID:86563

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀Cl₂N₄OS
Molecular Mass
353.2264
Exact Mass
351.99523732
Charge
0
InChI
InChI=1S/C14H10Cl2N4OS/c15-11-6-9(7-12(16)17-11)8-22-14-19-18-13(21)20(14)10-4-2-1-3-5-10/h1-7H,8H2,(H,18,21)
InChIKey
XTBBYRBHQBKWLH-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(CSc2nnc(n2c2ccccc2)O)cc(n1)Cl
Isomeric Smiles
n1(c2ccccc2)c(nnc1O)SCc1cc(nc(c1)Cl)Cl
Calculated Properties
JChem
Acid pKa
8.315915
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
4.265265
LogD (pH = 7.4)
4.218595
Log P
4.2659
Molar Refractivity
102.1461
Polarizability
34.652996
Polar Surface Area
63.83
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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