Molecule

ID:113438

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₁N₃O₂
Molecular Mass
299.36754
Exact Mass
299.16337693
Charge
0
InChI
InChI=1S/C17H21N3O2/c1-11-7-12(2)9-19(8-11)16-14(10-21)17(22)20-6-4-5-13(3)15(20)18-16/h4-6,10-12H,7-9H2,1-3H3
InChIKey
FDZVVYMYGIRRRB-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(nc2n(c1=O)cccc2C)N1CC(C)CC(C1)C
Isomeric Smiles
c1(nc2n(c(=O)c1C=O)cccc2C)N1CC(CC(C1)C)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.256945
LogD (pH = 7.4)
2.2569838
Log P
2.2569845
Molar Refractivity
96.5256
Polarizability
32.277714
Polar Surface Area
52.98
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
No Data Available
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Molecule Details
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References
Bioactivity
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