Molecule

ID:119407

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₅
Molecular Mass
263.24602
Exact Mass
263.07937252
Charge
0
InChI
InChI=1S/C13H13NO5/c1-17-10-4-7-8(6-15)12(13(16)19-3)14-9(7)5-11(10)18-2/h4-6,14H,1-3H3
InChIKey
AJSNVHJAMCDCIR-UHFFFAOYSA-N
Canonic Smiles
COc1cc2[nH]c(c(c2cc1OC)C=O)C(=O)OC
Isomeric Smiles
c1(c(c2c([nH]1)cc(c(c2)OC)OC)C=O)C(=O)OC
Calculated Properties
JChem
Acid pKa
9.216424
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3925725
LogD (pH = 7.4)
1.3868794
Log P
1.3926457
Molar Refractivity
68.5577
Polarizability
26.919724
Polar Surface Area
77.62
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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