Molecule

ID:78983

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂S
Molecular Mass
197.25414
Exact Mass
197.0510496
Charge
0
InChI
InChI=1S/C9H11NO2S/c1-2-6-13-8-7(9(11)12)4-3-5-10-8/h3-5H,2,6H2,1H3,(H,11,12)
InChIKey
CSMDLVRDBYKTAH-UHFFFAOYSA-N
Canonic Smiles
CCCSc1ncccc1C(=O)O
Isomeric Smiles
n1c(c(ccc1)C(=O)O)SCCC
Calculated Properties
JChem
Acid pKa
3.704411
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5689168
LogD (pH = 7.4)
-0.9114636
Log P
2.255965
Molar Refractivity
53.5515
Polarizability
20.358248
Polar Surface Area
50.19
Rotatable Bonds
4
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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