Molecule

ID:80057

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₃N₅O₈
Molecular Mass
463.35662
Exact Mass
463.0764124
Charge
0
InChI
InChI=1S/C21H13N5O8/c1-10(2)9-34-21(27)16-5-12(24(28)29)3-14-18(11(7-22)8-23)15-4-13(25(30)31)6-17(26(32)33)20(15)19(14)16/h3-6,10H,9H2,1-2H3
InChIKey
FKXXYLZIYNJZEU-UHFFFAOYSA-N
Canonic Smiles
N#CC(=C1c2cc(cc(c2c2c1cc(cc2C(=O)OCC(C)C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C#N
Isomeric Smiles
[N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)OCC(C)C)[O-]
Calculated Properties
JChem
Acid pKa
19.805798
H Acceptors
9
H Donor
0
LogD (pH = 5.5)
4.347471
LogD (pH = 7.4)
4.347471
Log P
4.347471
Molar Refractivity
127.4673
Polarizability
43.143047
Polar Surface Area
211.34
Rotatable Bonds
7
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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