Molecule

ID:100735

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃N₃O
Molecular Mass
205.1372496
Exact Mass
205.04629649
Charge
0
InChI
InChI=1S/C7H6F3N3O/c8-7(9,10)5-1-2-12-3-4(5)6(14)13-11/h1-3H,11H2,(H,13,14)
InChIKey
FWQRJTGWIXTZST-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1cnccc1C(F)(F)F
Isomeric Smiles
n1cc(c(cc1)C(F)(F)F)C(=O)NN
Calculated Properties
JChem
Acid pKa
12.482788
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.1868582
LogD (pH = 7.4)
0.18757403
Log P
0.18758647
Molar Refractivity
43.4373
Polarizability
15.126731
Polar Surface Area
68.01
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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