Molecule

ID:60897

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₅O
Molecular Mass
249.31216
Exact Mass
249.15896025
Charge
0
InChI
InChI=1S/C12H19N5O/c1-8-7-10(18)16-12(14-8)17-11(13)15-9-5-3-2-4-6-9/h7,9H,2-6H2,1H3,(H4,13,14,15,16,17,18)
InChIKey
VOOTVNIUXKUGME-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1nc(=O)cc([nH]1)C)NC1CCCCC1
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)NC1CCCCC1
Calculated Properties
JChem
Acid pKa
6.687337
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-1.4836302
LogD (pH = 7.4)
-1.4395471
Log P
0.5610513
Molar Refractivity
80.271
Polarizability
26.09045
Polar Surface Area
89.37
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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