Molecule

ID:16047

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁NO₅
Molecular Mass
249.21944
Exact Mass
249.06372246
Charge
0
InChI
InChI=1S/C12H11NO5/c1-17-7-3-4-8(18-2)10-9(7)11(14)6(5-13-10)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
InChIKey
UMRUDNVGDOZXDW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c2c1c(=O)c(c[nH]2)C(=O)O)OC
Isomeric Smiles
c1(c(=O)c2c([nH]c1)c(ccc2OC)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
5.2801065
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.8182077
LogD (pH = 7.4)
-0.20592813
Log P
1.2218305
Molar Refractivity
64.0194
Polarizability
23.564487
Polar Surface Area
84.86
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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