Molecule

ID:62776

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₄O
Molecular Mass
248.3241
Exact Mass
248.16371128
Charge
0
InChI
InChI=1S/C13H20N4O/c1-9-16-10(12(18)14-3)8-11(17-9)13(2)4-6-15-7-5-13/h8,15H,4-7H2,1-3H3,(H,14,18)
InChIKey
KWIPHGLTALYHGL-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1nc(C)nc(c1)C1(C)CCNCC1
Isomeric Smiles
c1(nc(nc(c1)C1(CCNCC1)C)C)C(=O)NC
Calculated Properties
JChem
Acid pKa
13.951663
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5691504
LogD (pH = 7.4)
-1.6913251
Log P
0.76196694
Molar Refractivity
70.4739
Polarizability
26.759214
Polar Surface Area
66.91
Rotatable Bonds
2
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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