Molecule

ID:26431

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂S
Molecular Mass
261.3394
Exact Mass
261.08234973
Charge
0
InChI
InChI=1S/C14H15NO2S/c1-9(2)17-14(16)12-11(8-18-13(12)15)10-6-4-3-5-7-10/h3-9H,15H2,1-2H3
InChIKey
UTTXADKTKIRQHK-UHFFFAOYSA-N
Canonic Smiles
CC(OC(=O)c1c(N)scc1c1ccccc1)C
Isomeric Smiles
c1(C(=O)OC(C)C)c(csc1N)c1ccccc1
Calculated Properties
JChem
Acid pKa
17.589909
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.164843
LogD (pH = 7.4)
4.164843
Log P
4.164843
Molar Refractivity
73.353
Polarizability
29.180368
Polar Surface Area
52.32
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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