Molecule

ID:114042

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₄O
Molecular Mass
240.26058
Exact Mass
240.10111102
Charge
0
InChI
InChI=1S/C13H12N4O/c1-18-10-5-3-9(4-6-10)11-12(14)17-8-2-7-15-13(17)16-11/h2-8H,14H2,1H3
InChIKey
RSJSRQQGXJRHAQ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc2n(c1N)cccn2
Isomeric Smiles
n12c(nc(c1N)c1ccc(cc1)OC)nccc2
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.92815393
LogD (pH = 7.4)
0.94287336
Log P
0.9430644
Molar Refractivity
69.9707
Polarizability
27.007051
Polar Surface Area
65.44
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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