Molecule

ID:6618

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₂O₃
Molecular Mass
248.1586896
Exact Mass
248.04087675
Charge
0
InChI
InChI=1S/C9H7F3N2O3/c1-5(15)13-8-3-2-6(14(16)17)4-7(8)9(10,11)12/h2-4H,1H3,(H,13,15)
InChIKey
RBEVUHKSMGYLIF-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)NC(=O)C)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
12.191303
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0287888
LogD (pH = 7.4)
2.0287821
Log P
2.0287888
Molar Refractivity
53.2152
Polarizability
18.571749
Polar Surface Area
72.24
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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