Molecule

ID:28484

General Information
Structure
Molecular Formula
C₉H₉NO₂S
Molecular Mass
195.23826
Exact Mass
195.03539953
Charge
0
InChI
InChI=1S/C9H9NO2S/c1-11-8-5-3-4-7(10-6-13)9(8)12-2/h3-5H,1-2H3
InChIKey
FSKSRCFNVZOYLO-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1cccc(c1OC)OC
Isomeric Smiles
C(=Nc1c(c(OC)ccc1)OC)=S
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6797283
LogD (pH = 7.4)
2.6797285
Log P
2.6797285
Molar Refractivity
56.0473
Polarizability
21.05994
Polar Surface Area
30.82
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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