Molecule

ID:83385

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀N₆O₂
Molecular Mass
258.2361
Exact Mass
258.08652359
Charge
0
InChI
InChI=1S/C11H10N6O2/c1-19-11(18)10-9(7-13-15-12)17(16-14-10)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
UYBNVLYTFOOEOO-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=NCc1c(nnn1c1ccccc1)C(=O)OC
Isomeric Smiles
n1nc(c(n1c1ccccc1)CN=[N+]=[N-])C(=O)OC
Calculated Properties
JChem
Acid pKa
4.665394
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.742805
LogD (pH = 7.4)
1.7267057
Log P
1.8405116
Molar Refractivity
67.4159
Polarizability
25.114954
Polar Surface Area
86.44
Rotatable Bonds
5
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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