Molecule
ID:121526
General Information
Molecular Formula
C₂₀H₂₂N₄O₅
Molecular Mass
398.41248
Exact Mass
398.15901982
Charge
0
InChI
InChI=1S/C20H22N4O5/c1-11-19(12-4-7-16(27-2)17(8-12)28-3)20(24-23-11)14-6-5-13(9-15(14)25)29-10-18(26)22-21/h4-9,25H,10,21H2,1-3H3,(H,22,26)(H,23,24)
InChIKey
XTCBLNSVLGEUCJ-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)COc1ccc(c(c1)O)c1n[nH]c(c1c1ccc(c(c1)OC)OC)C
Isomeric Smiles
c1(c(c2cc(c(cc2)OC)OC)c([nH]n1)C)c1c(cc(OCC(=O)NN)cc1)O
Calculated Properties
JChem
Acid pKa
8.430722
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
1.7531999
LogD (pH = 7.4)
1.7168624
Log P
1.7552781
Molar Refractivity
108.5569
Polarizability
43.42771
Polar Surface Area
131.72
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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