Molecule

ID:100186

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₂O₃
Molecular Mass
248.1586896
Exact Mass
248.04087675
Charge
0
InChI
InChI=1S/C9H7F3N2O3/c1-5(15)13-7-3-2-6(9(10,11)12)4-8(7)14(16)17/h2-4H,1H3,(H,13,15)
InChIKey
MPPIOIXQXANPRH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)([O-])c1cc(ccc1NC(=O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.681025
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0287886
LogD (pH = 7.4)
2.0287673
Log P
2.0287888
Molar Refractivity
54.2194
Polarizability
18.573349
Polar Surface Area
74.92
Rotatable Bonds
3
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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