Molecule

ID:58973

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₂O₂
Molecular Mass
232.1592896
Exact Mass
232.04596213
Charge
0
InChI
InChI=1S/C9H7F3N2O2/c10-9(11,12)6-3-1-2-4-7(6)14-8(15)5-13-16/h1-5,16H,(H,14,15)/b13-5+
InChIKey
SSAHMDMEYZOZLN-WLRTZDKTSA-N
Canonic Smiles
O/N=C/C(=O)Nc1ccccc1C(F)(F)F
Isomeric Smiles
C(c1c(NC(=O)/C=N/O)cccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
4.945278
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5329249
LogD (pH = 7.4)
0.07366307
Log P
2.1879551
Molar Refractivity
51.5727
Polarizability
17.992142
Polar Surface Area
61.69
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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