Molecule

ID:41139

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉N₃O₂
Molecular Mass
297.35166
Exact Mass
297.14772686
Charge
0
InChI
InChI=1S/C17H19N3O2/c1-9-13-14(10-4-5-22-8-10)15-11(18-16(13)20-19-9)6-17(2,3)7-12(15)21/h4-5,8,14H,6-7H2,1-3H3,(H2,18,19,20)
InChIKey
YQOOTGPVAAPDOA-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(C)(C)CC2=C1C(c1ccoc1)c1c(N2)[nH]nc1C
Isomeric Smiles
c12c(C(C3=C(N1)CC(CC3=O)(C)C)c1cocc1)c(n[nH]2)C
Calculated Properties
JChem
Acid pKa
13.021773
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7647346
LogD (pH = 7.4)
1.7671901
Log P
1.7672225
Molar Refractivity
86.0855
Polarizability
31.441305
Polar Surface Area
70.92
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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