Molecule

ID:39740

General Information
Structure
Molecular Formula
C₇H₆F₃N₃O
Molecular Mass
205.1372496
Exact Mass
205.04629649
Charge
0
InChI
InChI=1S/C7H6F3N3O/c1-13-6(14-2)4(3-11)5(12-13)7(8,9)10/h1-2H3
InChIKey
FGQVEXCRWSHQDT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(OC)n(nc1C(F)(F)F)C
Isomeric Smiles
c1(c(c(n(n1)C)OC)C#N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.4525205
LogD (pH = 7.4)
1.4525206
Log P
1.4525206
Molar Refractivity
52.0012
Polarizability
14.768902
Polar Surface Area
50.84
Rotatable Bonds
2
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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