Molecule
ID:122824
General Information
Molecular Formula
C₁₃H₁₄N₂O₅S
Molecular Mass
310.32566
Exact Mass
310.06234256
Charge
0
InChI
InChI=1S/C13H14N2O5S/c1-19-9-3-7-8(4-10(9)20-2)14-11(15-13(7)18)5-21-6-12(16)17/h3-4H,5-6H2,1-2H3,(H,16,17)(H,14,15,18)
InChIKey
FRMMRJRZNGUTGV-UHFFFAOYSA-N
Canonic Smiles
COc1cc2nc(CSCC(=O)O)[nH]c(=O)c2cc1OC
Isomeric Smiles
c12c(=O)[nH]c(nc1cc(c(c2)OC)OC)CSCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2657566
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.1466215
LogD (pH = 7.4)
-3.2252288
Log P
-0.21904689
Molar Refractivity
79.0287
Polarizability
29.258038
Polar Surface Area
97.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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