Molecule

ID:119320

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₄
Molecular Mass
259.25732
Exact Mass
259.0844579
Charge
0
InChI
InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
InChIKey
SLSIBLKBHNKZTB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1OC)nc1c(c2OC)cco1
Isomeric Smiles
c12nc3c(c(c1ccc(c2OC)OC)OC)cco3
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1843927
LogD (pH = 7.4)
2.1844711
Log P
2.184472
Molar Refractivity
68.1626
Polarizability
28.21399
Polar Surface Area
53.72
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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