Molecule

ID:114052

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆N₂O₅
Molecular Mass
292.28724
Exact Mass
292.10592162
Charge
0
InChI
InChI=1S/C14H16N2O5/c1-16-10(14(17)18)7-9(15-16)8-5-11(19-2)13(21-4)12(6-8)20-3/h5-7H,1-4H3,(H,17,18)
InChIKey
SQJXUKDXSFZCHD-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1cc(c(c(c1)OC)OC)OC)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.276684
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.6709876
LogD (pH = 7.4)
-1.893198
Log P
1.5387518
Molar Refractivity
86.2489
Polarizability
29.768234
Polar Surface Area
82.81
Rotatable Bonds
5
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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