Molecule

ID:56205

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃NO₆
Molecular Mass
327.28822
Exact Mass
327.07428714
Charge
0
InChI
InChI=1S/C17H13NO6/c1-23-10-4-6-14(24-2)13(8-10)18-15(19)11-5-3-9(17(21)22)7-12(11)16(18)20/h3-8H,1-2H3,(H,21,22)
InChIKey
WKLYWDNMSBCVOR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O)OC
Isomeric Smiles
C1(=O)c2c(C(=O)N1c1cc(ccc1OC)OC)ccc(c2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4898796
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.084105745
LogD (pH = 7.4)
-1.4610857
Log P
1.917298
Molar Refractivity
84.1717
Polarizability
31.543814
Polar Surface Area
93.14
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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