Molecule

ID:31495

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₄O₂
Molecular Mass
248.28104
Exact Mass
248.12732577
Charge
0
InChI
InChI=1S/C12H16N4O2/c1-6(2)16-8(4)11(7(3)15-16)9-5-10(12(17)18)14-13-9/h5-6H,1-4H3,(H,13,14)(H,17,18)
InChIKey
YLRUIZVZRUFWDV-UHFFFAOYSA-N
Canonic Smiles
CC(n1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C)C
Isomeric Smiles
c1(c(n(nc1C)C(C)C)C)c1cc([nH]n1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.571014
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.5865966
LogD (pH = 7.4)
-1.9590839
Log P
1.0773848
Molar Refractivity
79.4553
Polarizability
26.213663
Polar Surface Area
83.8
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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