Molecule

ID:12697

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₅S
Molecular Mass
307.32172
Exact Mass
307.05144352
Charge
0
InChI
InChI=1S/C14H13NO5S/c1-19-10-6-8(14(17)18)9(7-11(10)20-2)15-13(16)12-4-3-5-21-12/h3-7H,1-2H3,(H,15,16)(H,17,18)
InChIKey
WKPFHYKDLARNCJ-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)O)c(cc1OC)NC(=O)c1cccs1
Isomeric Smiles
c1(c(cc(c(c1)C(=O)O)NC(=O)c1cccs1)OC)OC
Calculated Properties
JChem
Acid pKa
3.6131036
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
1.0875417
LogD (pH = 7.4)
-0.36845112
Log P
2.9702523
Molar Refractivity
78.664
Polarizability
29.091467
Polar Surface Area
84.86
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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