Molecule

ID:35790

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂O₅
Molecular Mass
328.31934
Exact Mass
328.10592162
Charge
0
InChI
InChI=1S/C17H16N2O5/c1-22-14-7-11(8-15(23-2)16(14)24-3)19-9-18-12-6-10(17(20)21)4-5-13(12)19/h4-9H,1-3H3,(H,20,21)
InChIKey
LGPHTQYXNVUDHA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)n1cnc2c1ccc(c2)C(=O)O
Isomeric Smiles
n1(c2cc(c(c(c2)OC)OC)OC)cnc2c1ccc(C(=O)O)c2
Calculated Properties
JChem
Acid pKa
2.3197434
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.104230374
LogD (pH = 7.4)
-1.5611955
Log P
0.16043872
Molar Refractivity
96.6079
Polarizability
34.80125
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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