Molecule

ID:39086

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₀N₂O₆
Molecular Mass
432.4254
Exact Mass
432.13213637
Charge
0
InChI
InChI=1S/C24H20N2O6/c27-23(28)22(13-15-9-11-16(12-10-15)26(30)31)25-24(29)32-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,25,29)(H,27,28)/t22-/m1/s1
InChIKey
RZRRJPNDKJOLHI-JOCHJYFZSA-N
Canonic Smiles
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)[N+](=O)[O-])OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.2386732
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.4007413
LogD (pH = 7.4)
1.2032413
Log P
4.641628
Molar Refractivity
116.5208
Polarizability
45.450962
Polar Surface Area
121.45
Rotatable Bonds
8
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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