Molecule

ID:12572

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂S
Molecular Mass
207.24896
Exact Mass
207.03539953
Charge
0
InChI
InChI=1S/C10H9NO2S/c12-10(13)6-14-9-5-11-8-4-2-1-3-7(8)9/h1-5,11H,6H2,(H,12,13)
InChIKey
MVTHCDJJTYSGFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1c[nH]c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(c[nH]2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
4.3154855
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.6568111
LogD (pH = 7.4)
-1.0847905
Log P
1.8668743
Molar Refractivity
56.1356
Polarizability
22.773281
Polar Surface Area
53.09
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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