Molecule

ID:65748

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
Nc1cc(O)nc(n1)N1CCOCC1
Isomeric Smiles
C1CN(CCO1)c1nc(cc(n1)O)N
Calculated Properties
JChem
Acid pKa
13.253345
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.6727433
LogD (pH = 7.4)
0.6744661
Log P
0.67448866
Molar Refractivity
53.4797
Polarizability
18.83516
Polar Surface Area
84.5
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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