Molecule

ID:26341

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₄S
Molecular Mass
334.39012
Exact Mass
334.09872807
Charge
0
InChI
InChI=1S/C16H18N2O4S/c1-4-22-16(20)12-9(2)13(23-14(12)17)15(19)18-10-7-5-6-8-11(10)21-3/h5-8H,4,17H2,1-3H3,(H,18,19)
InChIKey
JEZBCBFVAXJLDN-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)sc(c1C)C(=O)Nc1ccccc1OC
Isomeric Smiles
c1(c(sc(c1C)C(=O)Nc1c(OC)cccc1)N)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.871516
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.6811154
LogD (pH = 7.4)
3.6809778
Log P
3.681117
Molar Refractivity
90.62
Polarizability
33.359386
Polar Surface Area
90.65
Rotatable Bonds
6
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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