Molecule

ID:99656

General Information
Structure
Molecular Formula
C₈H₇F₃N₂O
Molecular Mass
204.1491896
Exact Mass
204.05104751
Charge
0
InChI
InChI=1S/C8H7F3N2O/c9-8(10,11)6-3-1-5(2-4-6)7(12)13-14/h1-4,14H,(H2,12,13)
InChIKey
QCVFLUSIBKAKPC-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/c1ccc(cc1)C(F)(F)F)\N
Isomeric Smiles
N/C(=N\O)/c1ccc(cc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.80773
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8052833
LogD (pH = 7.4)
1.5982033
Log P
1.768381
Molar Refractivity
45.0539
Polarizability
15.931272
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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