Molecule

ID:80674

General Information
Structure
MolImage
Molecular Formula
C₉H₉NOS₂
Molecular Mass
211.30386
Exact Mass
211.01255591
Charge
0
InChI
InChI=1S/C9H9NOS2/c1-6-10-8(5-12-6)9-3-2-7(4-11)13-9/h2-3,5,11H,4H2,1H3
InChIKey
CQCKNGVVCKWDLF-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(s1)c1csc(n1)C
Isomeric Smiles
n1c(C)scc1c1ccc(s1)CO
Calculated Properties
JChem
Acid pKa
14.302014
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9301736
LogD (pH = 7.4)
1.9304136
Log P
1.9304167
Molar Refractivity
53.9612
Polarizability
21.942022
Polar Surface Area
33.12
Rotatable Bonds
2
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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