Molecule

ID:40726

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₆
Molecular Mass
308.28664
Exact Mass
308.10083624
Charge
0
InChI
InChI=1S/C14H16N2O6/c1-20-10-6-4-9(5-7-10)15-16-13(14(19)22-3)11(17)8-12(18)21-2/h4-7,15H,8H2,1-3H3/b16-13+
InChIKey
JJXKNYISYDAOFZ-DTQAZKPQSA-N
Canonic Smiles
COC(=O)CC(=O)/C(=N\Nc1ccc(cc1)OC)/C(=O)OC
Isomeric Smiles
C(=N\Nc1ccc(cc1)OC)(\C(=O)CC(=O)OC)/C(=O)OC
Calculated Properties
JChem
Acid pKa
9.720308
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
2.962944
LogD (pH = 7.4)
2.9609094
Log P
2.729637
Molar Refractivity
77.4189
Polarizability
29.33243
Polar Surface Area
103.29
Rotatable Bonds
9
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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