Molecule

ID:6619

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₂O₃
Molecular Mass
248.1586896
Exact Mass
248.04087675
Charge
0
InChI
InChI=1S/C9H7F3N2O3/c1-5(15)13-6-2-3-8(14(16)17)7(4-6)9(10,11)12/h2-4H,1H3,(H,13,15)
InChIKey
MIHJCLQINRFOLX-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1c([N+](=O)[O-])c(cc(c1)NC(=O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
13.435684
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0287888
LogD (pH = 7.4)
2.0287886
Log P
2.0287888
Molar Refractivity
54.2194
Polarizability
18.572206
Polar Surface Area
74.92
Rotatable Bonds
3
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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