Molecule

ID:116443

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₂S
Molecular Mass
197.25414
Exact Mass
197.0510496
Charge
0
InChI
InChI=1S/C9H11NO2S/c10-5-6-13-8-4-2-1-3-7(8)9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChIKey
QMPRDIBFLDNMPD-UHFFFAOYSA-N
Canonic Smiles
NCCSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCCN)cccc1
Calculated Properties
JChem
Acid pKa
3.39751
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.0630196
LogD (pH = 7.4)
-1.06341
Log P
-1.0611721
Molar Refractivity
54.2261
Polarizability
20.911798
Polar Surface Area
63.32
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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