Molecule

ID:115588

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂N₄O
Molecular Mass
180.20708
Exact Mass
180.10111102
Charge
0
InChI
InChI=1S/C8H12N4O/c1-4-3-5(13)10-8-6(4)7(9)11-12(8)2/h4H,3H2,1-2H3,(H2,9,11)(H,10,13)
InChIKey
MNZHDVAYXOUTSB-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)c2c(N1)n(C)nc2N
Isomeric Smiles
c12c(c(nn1C)N)C(CC(=O)N2)C
Calculated Properties
JChem
Acid pKa
13.1726055
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.083282135
LogD (pH = 7.4)
0.08628151
Log P
0.086320594
Molar Refractivity
61.9051
Polarizability
17.9069
Polar Surface Area
72.94
Rotatable Bonds
0
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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