Molecule

ID:60980

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O₂
Molecular Mass
196.20648
Exact Mass
196.09602564
Charge
0
InChI
InChI=1S/C8H12N4O2/c9-6-5-7(13)11-8(10-6)12-1-3-14-4-2-12/h5H,1-4H2,(H3,9,10,11,13)
InChIKey
JJFFKGGLLRRJCL-UHFFFAOYSA-N
Canonic Smiles
Nc1nc([nH]c(=O)c1)N1CCOCC1
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)N1CCOCC1
Calculated Properties
JChem
Acid pKa
11.264308
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.110426
LogD (pH = 7.4)
-0.96779436
Log P
-0.9655771
Molar Refractivity
60.2283
Polarizability
18.75781
Polar Surface Area
79.95
Rotatable Bonds
1
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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