Molecule

ID:22201

General Information
Structure
Molecular Formula
C₁₂H₂₀N₄O
Molecular Mass
236.3134
Exact Mass
236.16371128
Charge
0
InChI
InChI=1S/C12H20N4O/c1-10-9-11(2)14-12(13-10)16-5-3-15(4-6-16)7-8-17/h9,17H,3-8H2,1-2H3
InChIKey
FCZJTGYESJVGGG-UHFFFAOYSA-N
Canonic Smiles
OCCN1CCN(CC1)c1nc(C)cc(n1)C
Isomeric Smiles
c1c(nc(nc1C)N1CCN(CC1)CCO)C
Calculated Properties
JChem
Acid pKa
15.593097
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.3818766
LogD (pH = 7.4)
0.0711747
Log P
0.25632325
Molar Refractivity
68.6223
Polarizability
25.67581
Polar Surface Area
52.49
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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