Molecule
ID:30695
General Information
Molecular Formula
C₁₄H₁₆N₂O₆
Molecular Mass
308.28664
Exact Mass
308.10083624
Charge
0
InChI
InChI=1S/C14H16N2O6/c1-19-9-6-8(7-10(20-2)13(9)21-3)14-15-11(22-16-14)4-5-12(17)18/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKey
ZBXYDRGUZTWARM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1noc(n1)CCC(=O)O
Isomeric Smiles
n1c(noc1CCC(=O)O)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
3.679828
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-0.25291315
LogD (pH = 7.4)
-1.7833492
Log P
1.5664805
Molar Refractivity
86.8088
Polarizability
29.433056
Polar Surface Area
103.91
Rotatable Bonds
7
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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