Molecule

ID:77189

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁NOS
Molecular Mass
205.27614
Exact Mass
205.05613498
Charge
0
InChI
InChI=1S/C11H11NOS/c1-8-12-11(7-14-8)10-4-2-3-9(5-10)6-13/h2-5,7,13H,6H2,1H3
InChIKey
KDZJEQBWBSZOEG-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)c1csc(n1)C
Isomeric Smiles
n1c(scc1c1cccc(c1)CO)C
Calculated Properties
JChem
Acid pKa
14.898514
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0203595
LogD (pH = 7.4)
2.0208232
Log P
2.0208292
Molar Refractivity
57.2872
Polarizability
23.268375
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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