Molecule

ID:81582

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇N₃O₃
Molecular Mass
311.33518
Exact Mass
311.12699142
Charge
0
InChI
InChI=1S/C17H17N3O3/c1-22-14-8-7-11(9-15(14)23-2)10-16-19-13-6-4-3-5-12(13)17(21)20(16)18/h3-9H,10,18H2,1-2H3
InChIKey
QYSHSZYVHMAJQI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)Cc1nc2ccccc2c(=O)n1N
Isomeric Smiles
n1(c(nc2c(cccc2)c1=O)Cc1cc(c(cc1)OC)OC)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.9952455
LogD (pH = 7.4)
1.9959531
Log P
1.9959621
Molar Refractivity
89.5223
Polarizability
32.880867
Polar Surface Area
77.15
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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