Molecule

ID:79088

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀Cl₂N₄OS
Molecular Mass
341.2157
Exact Mass
339.99523732
Charge
0
InChI
InChI=1S/C13H10Cl2N4OS/c1-7-2-12(10(15)3-9(7)14)21-6-8-5-19(20)13(17)11(4-16)18-8/h2-3,5H,6,17H2,1H3
InChIKey
QZAFMURDSJIDDY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1nc(CSc2cc(C)c(cc2Cl)Cl)c[n+](c1N)[O-]
Isomeric Smiles
[n+]1(cc(nc(c1N)C#N)CSc1cc(c(cc1Cl)Cl)C)[O-]
Calculated Properties
JChem
Acid pKa
14.290525
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7919815
LogD (pH = 7.4)
2.7919815
Log P
2.7919815
Molar Refractivity
86.3532
Polarizability
32.071556
Polar Surface Area
88.16
Rotatable Bonds
3
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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