Molecule

ID:41922

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂S
Molecular Mass
195.23826
Exact Mass
195.03539953
Charge
0
InChI
InChI=1S/C9H9NO2S/c1-2-12-9(11)7-5-8-6(10-7)3-4-13-8/h3-5,10H,2H2,1H3
InChIKey
BLUDZFMRKHHPGZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc2c([nH]1)ccs2
Isomeric Smiles
c1([nH]c2c(c1)scc2)C(=O)OCC
Calculated Properties
JChem
Acid pKa
8.771089
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.238638
LogD (pH = 7.4)
2.223003
Log P
2.2388418
Molar Refractivity
50.6858
Polarizability
20.44982
Polar Surface Area
42.09
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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