Molecule

ID:60753

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O
Molecular Mass
253.2991
Exact Mass
253.12151212
Charge
0
InChI
InChI=1S/C15H15N3O/c1-9-2-4-10(5-3-9)11-6-13-12(14(19)7-11)8-17-15(16)18-13/h2-5,8,11H,6-7H2,1H3,(H2,16,17,18)
InChIKey
XZIYWAXFXDKMTK-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)C1CC(=O)c2c(C1)nc(nc2)N
Isomeric Smiles
c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
15.520937
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0155005
LogD (pH = 7.4)
2.015633
Log P
2.0156348
Molar Refractivity
74.8984
Polarizability
27.725466
Polar Surface Area
68.87
Rotatable Bonds
1
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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