Molecule

ID:33912

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₂
Molecular Mass
269.2985
Exact Mass
269.11642674
Charge
0
InChI
InChI=1S/C15H15N3O2/c1-20-11-4-2-9(3-5-11)10-6-13-12(14(19)7-10)8-17-15(16)18-13/h2-5,8,10H,6-7H2,1H3,(H2,16,17,18)
InChIKey
VUGWFHHXRWKZKD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)N
Isomeric Smiles
c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
15.528406
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.3444078
LogD (pH = 7.4)
1.3445405
Log P
1.3445421
Molar Refractivity
76.3204
Polarizability
28.484709
Polar Surface Area
78.1
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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