Molecule

ID:101754

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O
Molecular Mass
190.1226096
Exact Mass
190.03539745
Charge
0
InChI
InChI=1S/C7H5F3N2O/c8-4-2-6(10)5(9)1-3(4)7(11)12-13/h1-2,13H,(H2,11,12)
InChIKey
JWJFTTGUXZRMMI-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cc(F)c(cc1F)F)\N
Isomeric Smiles
c1(c(cc(c(c1)F)F)F)/C(=N/O)/N
Calculated Properties
JChem
Acid pKa
8.487677
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.3177152
LogD (pH = 7.4)
1.284647
Log P
1.3186383
Molar Refractivity
39.7294
Polarizability
14.135569
Polar Surface Area
58.61
Rotatable Bonds
1
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
No Data Available
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Molecule Details
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References
Bioactivity
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