Molecule

ID:60755

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O
Molecular Mass
281.35226
Exact Mass
281.15281224
Charge
0
InChI
InChI=1S/C17H19N3O/c1-10(2)11-3-5-12(6-4-11)13-7-15-14(16(21)8-13)9-19-17(18)20-15/h3-6,9-10,13H,7-8H2,1-2H3,(H2,18,19,20)
InChIKey
BTVSENCGKIPKMO-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)CC(CC2=O)c1ccc(cc1)C(C)C
Isomeric Smiles
c12c(nc(nc2)N)CC(CC1=O)c1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
15.515746
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7470882
LogD (pH = 7.4)
2.7472208
Log P
2.7472227
Molar Refractivity
84.048
Polarizability
31.408476
Polar Surface Area
68.87
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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