Molecule

ID:117551

General Information
Structure
MolImage
Molecular Formula
C₈H₈F₃N₃O
Molecular Mass
219.1638296
Exact Mass
219.06194655
Charge
0
InChI
InChI=1S/C8H8F3N3O/c9-8(10,11)15-6-3-1-5(2-4-6)14-7(12)13/h1-4H,(H4,12,13,14)
InChIKey
RDOHBENOPULTBD-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Nc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
C(Oc1ccc(NC(=N)N)cc1)(F)(F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.03422433
LogD (pH = 7.4)
0.14706807
Log P
2.3783505
Molar Refractivity
55.2621
Polarizability
17.1846
Polar Surface Area
71.13
Rotatable Bonds
3
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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