Molecule

ID:33405

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂S
Molecular Mass
195.23826
Exact Mass
195.03539953
Charge
0
InChI
InChI=1S/C9H9NO2S/c1-11-6-3-4-8-7(5-6)10-9(12-8)13-2/h3-5H,1-2H3
InChIKey
FBSWJOYWWDMCCG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)nc(o2)SC
Isomeric Smiles
n1c(oc2c1cc(cc2)OC)SC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4746609
LogD (pH = 7.4)
2.4746614
Log P
2.4746614
Molar Refractivity
51.4185
Polarizability
21.260054
Polar Surface Area
35.26
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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