Molecule

ID:79836

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₁N₅O₈
Molecular Mass
449.33004
Exact Mass
449.06076234
Charge
0
InChI
InChI=1S/C20H11N5O8/c1-9(2)33-20(26)15-5-11(23(27)28)3-13-17(10(7-21)8-22)14-4-12(24(29)30)6-16(25(31)32)19(14)18(13)15/h3-6,9H,1-2H3
InChIKey
HGCLQDSLHJXYPP-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])C(=O)OC(C)C)[N+](=O)[O-])C#N
Isomeric Smiles
[N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=C(C#N)C#N)[N+](=O)[O-])C(=O)OC(C)C)[N+](=O)[O-])[O-]
Calculated Properties
JChem
Acid pKa
19.805704
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
3.8765512
LogD (pH = 7.4)
3.8765512
Log P
3.8765512
Molar Refractivity
122.8905
Polarizability
41.32079
Polar Surface Area
211.34
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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