Molecule

ID:115664

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₅
Molecular Mass
289.2833
Exact Mass
289.09502259
Charge
0
InChI
InChI=1S/C15H15NO5/c1-20-11-6-10(7-12(8-11)21-2)9-16-5-3-4-13(14(16)17)15(18)19/h3-8H,9H2,1-2H3,(H,18,19)
InChIKey
ZRZRJVZGIYZBAR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1)OC)Cn1cccc(c1=O)C(=O)O
Isomeric Smiles
c1(c(=O)n(Cc2cc(cc(c2)OC)OC)ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3926532
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.8576861
LogD (pH = 7.4)
-2.1678493
Log P
1.2369117
Molar Refractivity
76.5553
Polarizability
28.812248
Polar Surface Area
76.07
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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