Molecule

ID:61237

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₆O
Molecular Mass
276.3375
Exact Mass
276.16985929
Charge
0
InChI
InChI=1S/C13H20N6O/c1-8-7-9(2)17-13(16-8)18-12(15)19-5-3-10(4-6-19)11(14)20/h7,10H,3-6H2,1-2H3,(H2,14,20)(H2,15,16,17,18)
InChIKey
ZKJZUIQIVLXSKN-UHFFFAOYSA-N
Canonic Smiles
N=C(N1CCC(CC1)C(=O)N)Nc1nc(C)cc(n1)C
Isomeric Smiles
c1c(nc(nc1C)NC(=N)N1CCC(CC1)C(=O)N)C
Calculated Properties
JChem
Acid pKa
15.587638
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.5223958
LogD (pH = 7.4)
-1.2557701
Log P
-0.22899167
Molar Refractivity
88.2585
Polarizability
28.473278
Polar Surface Area
107.99
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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