Molecule

ID:97894

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₂O₃
Molecular Mass
248.1586896
Exact Mass
248.04087675
Charge
0
InChI
InChI=1S/C9H7F3N2O3/c10-9(11,12)17-7-3-1-6(2-4-7)14-8(15)5-13-16/h1-5,16H,(H,14,15)
InChIKey
FCMKVCIOAJDYFU-UHFFFAOYSA-N
Canonic Smiles
O/N=C/C(=O)Nc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
O(c1ccc(cc1)NC(=O)/C=N/O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.5405436
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4616451
LogD (pH = 7.4)
0.99111974
Log P
2.7412183
Molar Refractivity
48.6693
Polarizability
18.790949
Polar Surface Area
70.92
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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