Molecule

ID:54658

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₂
Molecular Mass
241.24534
Exact Mass
241.08512661
Charge
0
InChI
InChI=1S/C13H11N3O2/c1-9-7-11(13(17)18-2)15-16(9)12-6-4-3-5-10(12)8-14/h3-7H,1-2H3
InChIKey
RPOXIVIAXSBXGK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1nn(c(c1)C)c1ccccc1C#N
Isomeric Smiles
n1(nc(cc1C)C(=O)OC)c1c(C#N)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.3040488
LogD (pH = 7.4)
2.304049
Log P
2.304049
Molar Refractivity
66.9443
Polarizability
25.438984
Polar Surface Area
67.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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