Molecule

ID:43867

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c13-9-10-8-11(15(16)17)4-5-12(10)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2
InChIKey
AFQKJSKHZCXGLQ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCCCC1)[N+](=O)[O-]
Isomeric Smiles
c1c(ccc(c1C#N)N1CCCCC1)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7277362
LogD (pH = 7.4)
2.7277362
Log P
2.7277362
Molar Refractivity
64.6707
Polarizability
23.655212
Polar Surface Area
70.17
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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