Molecule

ID:114038

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃N₃O
Molecular Mass
239.27252
Exact Mass
239.10586205
Charge
0
InChI
InChI=1S/C14H13N3O/c1-18-11-7-5-10(6-8-11)13-14(15)17-9-3-2-4-12(17)16-13/h2-9H,15H2,1H3
InChIKey
ITUOXVCQWLKCGP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1nc2n(c1N)cccc2
Isomeric Smiles
n12c(c(nc1cccc2)c1ccc(cc1)OC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.6541054
LogD (pH = 7.4)
1.7495267
Log P
1.8953189
Molar Refractivity
71.1175
Polarizability
27.909065
Polar Surface Area
52.55
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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