Molecule

ID:115710

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₅S
Molecular Mass
322.33636
Exact Mass
322.06234256
Charge
0
InChI
InChI=1S/C14H14N2O5S/c1-20-10-3-8(4-11(6-10)21-2)13(19)16-14-15-9(7-22-14)5-12(17)18/h3-4,6-7H,5H2,1-2H3,(H,17,18)(H,15,16,19)
InChIKey
LNZPIYLPDMXKLU-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)cc(c1)C(=O)Nc1scc(n1)CC(=O)O
Isomeric Smiles
c1(NC(=O)c2cc(cc(c2)OC)OC)nc(CC(=O)O)cs1
Calculated Properties
JChem
Acid pKa
3.3350577
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.033354543
LogD (pH = 7.4)
-1.308624
Log P
2.1164296
Molar Refractivity
80.1352
Polarizability
30.109707
Polar Surface Area
97.75
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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