Molecule

ID:18116

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂S
Molecular Mass
235.30212
Exact Mass
235.06669966
Charge
0
InChI
InChI=1S/C12H13NO2S/c1-2-13-7-11(16-8-12(14)15)9-5-3-4-6-10(9)13/h3-7H,2,8H2,1H3,(H,14,15)
InChIKey
MMJJISRIJIKCGW-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(c2c1cccc2)SCC(=O)O
Isomeric Smiles
n1(cc(c2c1cccc2)SCC(=O)O)CC
Calculated Properties
JChem
Acid pKa
4.4437766
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3560213
LogD (pH = 7.4)
-0.40651703
Log P
2.4473584
Molar Refractivity
65.7809
Polarizability
26.3789
Polar Surface Area
42.23
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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