Molecule

ID:36317

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈N₂O₄S
Molecular Mass
334.39012
Exact Mass
334.09872807
Charge
0
InChI
InChI=1S/C16H18N2O4S/c1-22-13-6-4-12(5-7-13)18(11-16(20)21)10-15(19)17-9-14-3-2-8-23-14/h2-8H,9-11H2,1H3,(H,17,19)(H,20,21)
InChIKey
GSGNBEADOCLIKJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)N(CC(=O)O)CC(=O)NCc1cccs1
Isomeric Smiles
N(CC(=O)NCc1sccc1)(CC(=O)O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
4.389195
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.7921112
LogD (pH = 7.4)
-0.96263576
Log P
1.933673
Molar Refractivity
87.3404
Polarizability
33.22346
Polar Surface Area
78.87
Rotatable Bonds
8
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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