Molecule

ID:117431

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂O₄S
Molecular Mass
320.36354
Exact Mass
320.083078
Charge
0
InChI
InChI=1S/C15H16N2O4S/c1-9-12(7-13(18)19)14(20)17-15(16-9)22-8-10-4-3-5-11(6-10)21-2/h3-6H,7-8H2,1-2H3,(H,18,19)(H,16,17,20)
InChIKey
LFZNRTVWUUJJHC-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CSc1nc(C)c(c(=O)[nH]1)CC(=O)O
Isomeric Smiles
c1(c(=O)[nH]c(nc1C)SCc1cc(OC)ccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.8521843
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.39798534
LogD (pH = 7.4)
-1.1879376
Log P
2.0498106
Molar Refractivity
84.8366
Polarizability
32.188538
Polar Surface Area
87.99
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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