Molecule

ID:78709

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂S
Molecular Mass
197.25414
Exact Mass
197.0510496
Charge
0
InChI
InChI=1S/C9H11NO2S/c1-12-8-4-2-7(3-5-8)10-9(11)6-13/h2-5,13H,6H2,1H3,(H,10,11)
InChIKey
NIVCBNLRTZSKJW-UHFFFAOYSA-N
Canonic Smiles
SCC(=O)Nc1ccc(cc1)OC
Isomeric Smiles
N(c1ccc(cc1)OC)C(=O)CS
Calculated Properties
JChem
Acid pKa
9.447244
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.2798048
LogD (pH = 7.4)
1.2762526
Log P
1.2798504
Molar Refractivity
55.2134
Polarizability
20.786478
Polar Surface Area
38.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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