Molecule

ID:33639

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₂
Molecular Mass
231.25052
Exact Mass
231.10077667
Charge
0
InChI
InChI=1S/C12H13N3O2/c13-9-12(14-6-1-2-7-14)10-4-3-5-11(8-10)15(16)17/h3-5,8,12H,1-2,6-7H2
InChIKey
CTMPSAKTWCHPSJ-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccc(c1)[N+](=O)[O-])N1CCCC1
Isomeric Smiles
[N+](=O)(c1cc(C(N2CCCC2)C#N)ccc1)[O-]
Calculated Properties
JChem
Acid pKa
13.086052
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9724407
LogD (pH = 7.4)
2.0078413
Log P
2.0083127
Molar Refractivity
64.2756
Polarizability
23.88221
Polar Surface Area
72.85
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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