Molecule

ID:35808

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄N₂O₅S
Molecular Mass
346.35776
Exact Mass
346.06234256
Charge
0
InChI
InChI=1S/C16H14N2O5S/c1-22-11-4-3-9(5-12(11)23-2)10-7-24-15-14(10)16(21)18(8-17-15)6-13(19)20/h3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKey
KYZYRQGMIPYOAS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)c1csc2c1c(=O)n(cn2)CC(=O)O
Isomeric Smiles
c12c(=O)n(cnc1scc2c1cc(c(cc1)OC)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4435327
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.34195927
LogD (pH = 7.4)
-1.6869944
Log P
1.7047219
Molar Refractivity
88.209
Polarizability
33.908405
Polar Surface Area
88.43
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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