Molecule

ID:33982

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃O₂
Molecular Mass
279.29332
Exact Mass
279.10077667
Charge
0
InChI
InChI=1S/C16H13N3O2/c17-10-14-9-15(19(20)21)5-6-16(14)18-8-7-12-3-1-2-4-13(12)11-18/h1-6,9H,7-8,11H2
InChIKey
AGFIEOCGWKGFCF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCc2c(C1)cccc2)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2Cc3c(CC2)cccc3)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6417317
LogD (pH = 7.4)
3.6417317
Log P
3.6417317
Molar Refractivity
81.4551
Polarizability
29.464512
Polar Surface Area
72.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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