Molecule

ID:25259

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)8(17)14-13-6-3-1-5(2-4-6)7(15)16/h1-4,13H,(H,14,17)(H,15,16)
InChIKey
PKQXKODPYNMWBR-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)NNc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(C(F)(F)F)NNc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.638146
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
0.94475347
LogD (pH = 7.4)
-0.85269135
Log P
1.8618263
Molar Refractivity
52.4129
Polarizability
18.396719
Polar Surface Area
78.43
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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