Molecule

ID:61880

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄F₃N₃O₂
Molecular Mass
301.2643696
Exact Mass
301.10381136
Charge
0
InChI
InChI=1S/C13H14F3N3O2/c1-4-21-12(20)10-9(17)8-7(13(14,15)16)5-6(2)18-11(8)19(10)3/h5H,4,17H2,1-3H3
InChIKey
MGTGNZHATGTMIS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)c2c(n1C)nc(cc2C(F)(F)F)C
Isomeric Smiles
c12c(n(c(c1N)C(=O)OCC)C)nc(cc2C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5554025
LogD (pH = 7.4)
2.556044
Log P
2.5560522
Molar Refractivity
71.7539
Polarizability
26.118559
Polar Surface Area
70.14
Rotatable Bonds
4
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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