Molecule

ID:14425

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃S
Molecular Mass
265.3281
Exact Mass
265.07726435
Charge
0
InChI
InChI=1S/C13H15NO3S/c1-2-7-17-10-5-3-9(4-6-10)12-14-11(8-18-12)13(15)16/h2-6,11-12,14H,1,7-8H2,(H,15,16)
InChIKey
UGJSJSMUJGWMTK-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1ccc(cc1)C1SCC(N1)C(=O)O
Isomeric Smiles
C1(c2ccc(cc2)OCC=C)NC(CS1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.5034437
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.04715457
LogD (pH = 7.4)
-0.65322256
Log P
-0.032422
Molar Refractivity
70.8973
Polarizability
28.030958
Polar Surface Area
58.56
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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