Molecule

ID:39677

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O
Molecular Mass
204.1491896
Exact Mass
204.05104751
Charge
0
InChI
InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-2-5(4-6)7(12)13-14/h1-4,14H,(H2,12,13)
InChIKey
SBGBSARAGZEWGI-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1cccc(c1)C(F)(F)F)\N
Isomeric Smiles
c1cc(cc(c1)/C(=N/O)/N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.432228
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7050698
LogD (pH = 7.4)
1.7256408
Log P
1.768381
Molar Refractivity
45.0539
Polarizability
15.99409
Polar Surface Area
58.61
Rotatable Bonds
2
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
References
Bioactivity
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