Molecule

ID:80948

General Information
Structure
Molecular Formula
C₁₁H₁₀Cl₃N₃OS
Molecular Mass
338.6406
Exact Mass
336.961016
Charge
0
InChI
InChI=1S/C11H9Cl2N3OS.ClH/c12-5-7-6-18-11(14-7)16-15-10(17)8-3-1-2-4-9(8)13;/h1-4,6H,5H2,(H,14,16)(H,15,17);1H
InChIKey
RGBHXVIUXDXMHZ-UHFFFAOYSA-N
Canonic Smiles
ClCc1csc(n1)NNC(=O)c1ccccc1Cl.Cl
Isomeric Smiles
n1c(scc1CCl)NNC(=O)c1ccccc1Cl.Cl
Calculated Properties
JChem
Acid pKa
10.375926
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5418825
LogD (pH = 7.4)
3.541484
Log P
3.5418906
Molar Refractivity
73.6482
Polarizability
27.361986
Polar Surface Area
54.02
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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