Molecule

ID:59694

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₆
Molecular Mass
291.25612
Exact Mass
291.07428714
Charge
0
InChI
InChI=1S/C14H13NO6/c1-8-4-14(19)21-11-5-9(2-3-10(8)11)20-7-12(16)15-6-13(17)18/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKey
UVCYYTDPGVNBKH-UHFFFAOYSA-N
Canonic Smiles
O=C(COc1ccc2c(c1)oc(=O)cc2C)NCC(=O)O
Isomeric Smiles
c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)O)C
Calculated Properties
JChem
Acid pKa
3.059264
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-2.1104896
LogD (pH = 7.4)
-3.169337
Log P
0.29778302
Molar Refractivity
71.1819
Polarizability
27.432055
Polar Surface Area
101.93
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
No Data Available
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Molecule Details
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References
Bioactivity
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