Molecule

ID:33958

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₄O₂
Molecular Mass
302.37148
Exact Mass
302.17427596
Charge
0
InChI
InChI=1S/C16H22N4O2/c1-15(2)8-12(9-16(3,4)19-15)18-14-6-5-13(20(21)22)7-11(14)10-17/h5-7,12,18-19H,8-9H2,1-4H3
InChIKey
LDWXERNINWPHAB-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NC1CC(C)(C)NC(C1)(C)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(NC2CC(NC(C2)(C)C)(C)C)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
12.728503
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.9509839
LogD (pH = 7.4)
-0.4831083
Log P
2.280166
Molar Refractivity
87.5685
Polarizability
32.531654
Polar Surface Area
93.67
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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