Molecule

ID:80040

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄N₆O₇
Molecular Mass
462.37186
Exact Mass
462.09239682
Charge
0
InChI
InChI=1S/C21H14N6O7/c1-3-24(4-2)21(28)16-7-12(25(29)30)5-14-18(11(9-22)10-23)15-6-13(26(31)32)8-17(27(33)34)20(15)19(14)16/h5-8H,3-4H2,1-2H3
InChIKey
OWLWTZZQXPYSSK-UHFFFAOYSA-N
Canonic Smiles
CCN(C(=O)c1cc(cc2c1c1c(C2=C(C#N)C#N)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N(CC)CC)[O-]
Calculated Properties
JChem
Acid pKa
19.834127
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
3.1112988
LogD (pH = 7.4)
3.1112995
Log P
3.1112995
Molar Refractivity
130.0668
Polarizability
43.379383
Polar Surface Area
205.35
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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