Molecule

ID:38049

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₆S
Molecular Mass
326.32506
Exact Mass
326.05725718
Charge
0
InChI
InChI=1S/C13H14N2O6S/c1-15-11(13(16)17)7-10(14-22(15,18)19)9-6-8(20-2)4-5-12(9)21-3/h4-7H,1-3H3,(H,16,17)
InChIKey
GTILMMURGYSOJM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C1=NS(=O)(=O)N(C(=C1)C(=O)O)C)OC
Isomeric Smiles
S1(=O)(=O)N(C(=CC(=N1)c1c(ccc(c1)OC)OC)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.1664352
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-2.1338193
LogD (pH = 7.4)
-3.2762232
Log P
0.17493883
Molar Refractivity
78.6487
Polarizability
30.310335
Polar Surface Area
105.5
Rotatable Bonds
4
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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