Molecule

ID:114460

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₆
Molecular Mass
292.24418
Exact Mass
292.06953611
Charge
0
InChI
InChI=1S/C13H12N2O6/c1-20-7-3-4-10(21-2)9(5-7)15-11(16)8(12(17)18)6-14-13(15)19/h3-6H,1-2H3,(H,14,19)(H,17,18)
InChIKey
FZSJCMHPWUUAHI-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)n1c(=O)[nH]cc(c1=O)C(=O)O)OC
Isomeric Smiles
n1(c(=O)c(c[nH]c1=O)C(=O)O)c1cc(ccc1OC)OC
Calculated Properties
JChem
Acid pKa
2.6892138
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.437941
LogD (pH = 7.4)
-3.2043092
Log P
0.29824406
Molar Refractivity
69.6443
Polarizability
26.699816
Polar Surface Area
105.17
Rotatable Bonds
3
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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