Molecule

ID:100468

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₃N₃
Molecular Mass
177.1271496
Exact Mass
177.05138187
Charge
0
InChI
InChI=1S/C6H6F3N3/c7-6(8,9)4-2-1-3-5(11-4)12-10/h1-3H,10H2,(H,11,12)
InChIKey
PWAIGTRIQMKRHC-UHFFFAOYSA-N
Canonic Smiles
NNc1cccc(n1)C(F)(F)F
Isomeric Smiles
n1c(cccc1C(F)(F)F)NN
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9383688
LogD (pH = 7.4)
2.004461
Log P
2.0053723
Molar Refractivity
39.523
Polarizability
13.317185
Polar Surface Area
50.94
Rotatable Bonds
2
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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