Molecule

ID:60836

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₄O
Molecular Mass
242.27646
Exact Mass
242.11676109
Charge
0
InChI
InChI=1S/C13H14N4O/c1-3-9-8(2)16-17(12(9)18)13-14-10-6-4-5-7-11(10)15-13/h4-7,18H,3H2,1-2H3,(H,14,15)
InChIKey
KLMFPVGGUNMEPB-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)nn(c1O)c1nc2c([nH]1)cccc2
Isomeric Smiles
n1(c2nc3c([nH]2)cccc3)c(c(c(n1)C)CC)O
Calculated Properties
JChem
Acid pKa
7.4954615
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.853139
LogD (pH = 7.4)
2.6530902
Log P
2.9046583
Molar Refractivity
68.2714
Polarizability
27.017534
Polar Surface Area
66.73
Rotatable Bonds
2
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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