Molecule

ID:43486

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₄O₂
Molecular Mass
232.23858
Exact Mass
232.09602564
Charge
0
InChI
InChI=1S/C11H12N4O2/c12-8-9-1-2-10(15(16)17)7-11(9)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2
InChIKey
XWBKVBMBLPITOE-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1N1CCNCC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(N2CCNCC2)c(C#N)cc1)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.6175718
LogD (pH = 7.4)
-0.04882494
Log P
1.3414418
Molar Refractivity
64.2883
Polarizability
23.35229
Polar Surface Area
84.88
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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