Molecule

ID:85487

General Information
Structure
Molecular Formula
C₁₃H₈N₆O₃
Molecular Mass
296.24102
Exact Mass
296.06578815
Charge
0
InChI
InChI=1S/C13H8N6O3/c14-5-9-11(7-2-1-3-8(4-7)19(21)22)10(6-15)13(20)18(17)12(9)16/h1-4H,16-17H2
InChIKey
OCUNAJPPVRMERM-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(c2cccc(c2)[N+](=O)[O-])c(C#N)c(=O)n(c1N)N
Isomeric Smiles
n1(c(c(c(c(c1=O)C#N)c1cc(ccc1)[N+](=O)[O-])C#N)N)N
Calculated Properties
JChem
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.14657108
LogD (pH = 7.4)
0.14659733
Log P
0.14659765
Molar Refractivity
87.1992
Polarizability
27.511925
Polar Surface Area
165.75
Rotatable Bonds
2
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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