Molecule

ID:98215

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O₂
Molecular Mass
206.1220096
Exact Mass
206.03031207
Charge
0
InChI
InChI=1S/C7H5F3N2O2/c8-7(9,10)5-2-1-4(12(13)14)3-6(5)11/h1-3H,11H2
InChIKey
LGHXDTHJGNCRKT-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(ccc1C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
FC(c1c(cc(cc1)[N+](=O)[O-])N)(F)F
Calculated Properties
JChem
Acid pKa
18.315893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9621503
LogD (pH = 7.4)
1.9621525
Log P
1.9621525
Molar Refractivity
44.0568
Polarizability
14.822238
Polar Surface Area
71.84
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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