Molecule

ID:36409

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₂N₄O₅
Molecular Mass
398.41248
Exact Mass
398.15901982
Charge
0
InChI
InChI=1S/C20H22N4O5/c25-19(14-23(15-20(26)27)16-4-2-1-3-5-16)22-12-10-21(11-13-22)17-6-8-18(9-7-17)24(28)29/h1-9H,10-15H2,(H,26,27)
InChIKey
WGYCTOFNNAGTPB-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1ccc(cc1)[N+](=O)[O-])CN(c1ccccc1)CC(=O)O
Isomeric Smiles
[N+](=O)(c1ccc(N2CCN(C(=O)CN(CC(=O)O)c3ccccc3)CC2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
4.2184186
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
1.0546124
LogD (pH = 7.4)
-0.6649555
Log P
2.3558898
Molar Refractivity
108.1447
Polarizability
39.85425
Polar Surface Area
109.91
Rotatable Bonds
7
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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