Molecule

ID:117011

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃N₅O
Molecular Mass
259.1879296
Exact Mass
259.06809456
Charge
0
InChI
InChI=1S/C9H8F3N5O/c10-9(11,12)18-7-3-1-6(2-4-7)17-8(5-13)14-15-16-17/h1-4H,5,13H2
InChIKey
VUMWETUVPQUDAS-UHFFFAOYSA-N
Canonic Smiles
NCc1nnnn1c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
n1(c(nnn1)CN)c1ccc(OC(F)(F)F)cc1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.50563514
LogD (pH = 7.4)
1.1626792
Log P
1.6407167
Molar Refractivity
53.8636
Polarizability
21.006884
Polar Surface Area
78.85
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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