Molecule

ID:33998

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c12-8-9-7-10(14(15)16)3-4-11(9)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2
InChIKey
LQNJKMAVTCVCCJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCCC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCCC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.2831676
LogD (pH = 7.4)
2.2831676
Log P
2.2831676
Molar Refractivity
61.0739
Polarizability
21.821981
Polar Surface Area
72.85
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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