Molecule

ID:119989

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(cn2)C(=O)O)OC
Isomeric Smiles
c12c(c(C(=O)O)cnc1c(ccc2OC)OC)O
Calculated Properties
JChem
Acid pKa
3.5167253
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.1858498
LogD (pH = 7.4)
-1.5599306
Log P
1.8195755
Molar Refractivity
62.1428
Polarizability
24.950186
Polar Surface Area
88.88
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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