Molecule
ID:102023
General Information
Molecular Formula
C₁₃H₁₆N₂O₆
Molecular Mass
296.27594
Exact Mass
296.10083624
Charge
0
InChI
InChI=1S/C13H16N2O6/c1-17-9-5-7(11(18-2)14-12(9)19-3)8-6-10(21-15-8)13(16)20-4/h5,10H,6H2,1-4H3
InChIKey
JZJKZZCXYFTQFD-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C1ON=C(C1)c1cc(OC)c(nc1OC)OC
Isomeric Smiles
c1(c(nc(c(c1)OC)OC)OC)C1=NOC(C1)C(=O)OC
Calculated Properties
JChem
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
1.1904143
LogD (pH = 7.4)
1.190734
Log P
1.1907381
Molar Refractivity
71.3638
Polarizability
27.808159
Polar Surface Area
88.47
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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