Molecule

ID:100659

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀F₃N₃O
Molecular Mass
221.1797096
Exact Mass
221.07759662
Charge
0
InChI
InChI=1S/C8H10F3N3O/c1-4(2)12-7-13-5(8(9,10)11)3-6(15)14-7/h3-4H,1-2H3,(H2,12,13,14,15)
InChIKey
AVJAKWJFALXZDS-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1nc(O)cc(n1)C(F)(F)F)C
Isomeric Smiles
n1c(nc(cc1C(F)(F)F)O)NC(C)C
Calculated Properties
JChem
Acid pKa
12.494612
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.5292714
LogD (pH = 7.4)
2.5292702
Log P
2.5292735
Molar Refractivity
49.9256
Polarizability
17.193779
Polar Surface Area
58.04
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
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Molecule Details
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References
Bioactivity
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