Molecule

ID:33944

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c13-8-9-7-11(15(16)17)5-6-12(9)14-10-3-1-2-4-10/h5-7,10,14H,1-4H2
InChIKey
HLOOAUXERWJSIU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NC1CCCC1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(NC2CCCC2)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
13.452342
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.596806
LogD (pH = 7.4)
2.5968063
Log P
2.5968063
Molar Refractivity
65.7113
Polarizability
23.655867
Polar Surface Area
81.64
Rotatable Bonds
3
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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