Molecule

ID:16469

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂S
Molecular Mass
235.30212
Exact Mass
235.06669966
Charge
0
InChI
InChI=1S/C12H13NO2S/c1-2-10(12(14)15)16-11-7-13-9-6-4-3-5-8(9)11/h3-7,10,13H,2H2,1H3,(H,14,15)
InChIKey
KLZVWSGAPZREFX-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Sc1c[nH]c2c1cccc2
Isomeric Smiles
c12c(SC(C(=O)O)CC)c[nH]c1cccc2
Calculated Properties
JChem
Acid pKa
4.4033527
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8296705
LogD (pH = 7.4)
0.07274541
Log P
2.958161
Molar Refractivity
65.1535
Polarizability
26.461597
Polar Surface Area
53.09
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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