Molecule

ID:80678

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NOS
Molecular Mass
191.24956
Exact Mass
191.04048491
Charge
0
InChI
InChI=1S/C10H9NOS/c12-6-9-7-13-10(11-9)8-4-2-1-3-5-8/h1-5,7,12H,6H2
InChIKey
HNFDKPSDOQRBBX-UHFFFAOYSA-N
Canonic Smiles
OCc1csc(n1)c1ccccc1
Isomeric Smiles
n1c(c2ccccc2)scc1CO
Calculated Properties
JChem
Acid pKa
13.912948
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9708698
LogD (pH = 7.4)
1.9709301
Log P
1.9709309
Molar Refractivity
62.6617
Polarizability
20.83225
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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