Molecule

ID:50610

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃N₃O₃
Molecular Mass
295.29272
Exact Mass
295.09569129
Charge
0
InChI
InChI=1S/C16H13N3O3/c1-21-13-5-2-11(3-6-13)9-19-14-7-4-12(8-17)18-16(14)22-10-15(19)20/h2-7H,9-10H2,1H3
InChIKey
QOJIKPNQZBUFPH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN1C(=O)COc2c1ccc(n2)C#N
Isomeric Smiles
c1(ccc2c(n1)OCC(=O)N2Cc1ccc(cc1)OC)C#N
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.8042134
LogD (pH = 7.4)
1.8042135
Log P
1.8042135
Molar Refractivity
78.523
Polarizability
30.07223
Polar Surface Area
75.45
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation