Molecule

ID:14138

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₂S
Molecular Mass
235.30212
Exact Mass
235.06669966
Charge
0
InChI
InChI=1S/C12H13NO2S/c14-12(15)8-4-3-7-11-13-9-5-1-2-6-10(9)16-11/h1-2,5-6H,3-4,7-8H2,(H,14,15)
InChIKey
HHBVTXVPGVQCOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCc1nc2c(s1)cccc2
Isomeric Smiles
n1c(sc2c1cccc2)CCCCC(=O)O
Calculated Properties
JChem
Acid pKa
4.7489266
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1089861
LogD (pH = 7.4)
0.33465913
Log P
2.8367112
Molar Refractivity
61.6647
Polarizability
25.253525
Polar Surface Area
50.19
Rotatable Bonds
5
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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