Molecule

ID:73787

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClNO₂S₂
Molecular Mass
309.79112
Exact Mass
308.96849818
Charge
0
InChI
InChI=1S/C13H8ClNO2S2/c1-18-13-9(6-15)10(11(19-13)12(16)17)7-2-4-8(14)5-3-7/h2-5H,1H3,(H,16,17)
InChIKey
CCQQTQYIJRVXIU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(SC)sc(c1c1ccc(cc1)Cl)C(=O)O
Isomeric Smiles
s1c(c(c2ccc(cc2)Cl)c(c1SC)C#N)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2954803
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.258146
LogD (pH = 7.4)
1.0182353
Log P
4.4452896
Molar Refractivity
77.7855
Polarizability
30.907253
Polar Surface Area
61.09
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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