Molecule

ID:33990

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₂
Molecular Mass
246.26516
Exact Mass
246.11167571
Charge
0
InChI
InChI=1S/C12H14N4O2/c1-14-4-6-15(7-5-14)12-3-2-11(16(17)18)8-10(12)9-13/h2-3,8H,4-7H2,1H3
InChIKey
LFOKDMGRKXOPEC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCN(CC1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(CC2)C)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
0.13197862
LogD (pH = 7.4)
1.5525302
Log P
1.7244897
Molar Refractivity
68.5788
Polarizability
25.18454
Polar Surface Area
73.41
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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