Molecule

ID:9258

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(11)13-14/h1-3,14H,(H2,11,13)
InChIKey
TWNDDLQXEIPJNK-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cnccc1C(F)(F)F)\N
Isomeric Smiles
c1cncc(c1C(F)(F)F)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
9.15163
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.55013865
LogD (pH = 7.4)
0.5431037
Log P
0.5507086
Molar Refractivity
42.897
Polarizability
15.230803
Polar Surface Area
71.5
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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