Molecule

ID:73608

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₂N₄O
Molecular Mass
286.37208
Exact Mass
286.17936134
Charge
0
InChI
InChI=1S/C16H22N4O/c1-11-6-5-7-12(8-11)10-20-13(15(21)18-17)9-14(19-20)16(2,3)4/h5-9H,10,17H2,1-4H3,(H,18,21)
InChIKey
BURIRBNHVPFUOL-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cc(nn1Cc1cccc(c1)C)C(C)(C)C
Isomeric Smiles
n1c(cc(n1Cc1cccc(c1)C)C(=O)NN)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.826771
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.0431867
LogD (pH = 7.4)
3.0440614
Log P
3.0440726
Molar Refractivity
96.3491
Polarizability
31.803589
Polar Surface Area
72.94
Rotatable Bonds
4
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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