Molecule

ID:73998

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₄O₂
Molecular Mass
222.24376
Exact Mass
222.11167571
Charge
0
InChI
InChI=1S/C10H14N4O2/c1-9(2,7-11)13(15)5-6-14(16)10(3,4)8-12/h5-6H,1-4H3
InChIKey
NHBJWTRJPFBPNA-UHFFFAOYSA-N
Canonic Smiles
N#CC(/[N+](=C/C=[N+](/C(C#N)(C)C)\[O-])/[O-])(C)C
Isomeric Smiles
[N+](=C\C=[N+](/[O-])\C(C)(C#N)C)(\[O-])/C(C)(C)C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.91048205
LogD (pH = 7.4)
0.91048205
Log P
0.91048205
Molar Refractivity
61.9254
Polarizability
21.349464
Polar Surface Area
105.08
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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