Molecule

ID:27971

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉Cl₂N₃OS
Molecular Mass
290.16896
Exact Mass
288.98433828
Charge
0
InChI
InChI=1S/C10H9Cl2N3OS/c1-15-9(13-14-10(15)17)5-16-8-4-6(11)2-3-7(8)12/h2-4H,5H2,1H3,(H,14,17)
InChIKey
VYPDUEVSZKQUSS-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)OCc1nnc(n1C)S)Cl
Isomeric Smiles
n1(c(nnc1COc1cc(ccc1Cl)Cl)S)C
Calculated Properties
JChem
Acid pKa
6.817347
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.723851
LogD (pH = 7.4)
2.118182
Log P
2.743515
Molar Refractivity
71.6212
Polarizability
27.055399
Polar Surface Area
39.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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