Molecule

ID:100357

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃N₂O₂
Molecular Mass
234.1751696
Exact Mass
234.0616122
Charge
0
InChI
InChI=1S/C9H9F3N2O2/c1-2-13-7-4-3-6(9(10,11)12)5-8(7)14(15)16/h3-5,13H,2H2,1H3
InChIKey
XGYBRXYMSSZKPY-UHFFFAOYSA-N
Canonic Smiles
CCNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
N(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])CC
Calculated Properties
JChem
Acid pKa
13.878659
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2706642
LogD (pH = 7.4)
3.2706645
Log P
3.2706645
Molar Refractivity
54.2988
Polarizability
18.369503
Polar Surface Area
57.85
Rotatable Bonds
4
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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