Molecule

ID:97815

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃N₂O
Molecular Mass
218.1757696
Exact Mass
218.06669758
Charge
0
InChI
InChI=1S/C9H9F3N2O/c1-6(15)13-14-8-4-2-3-7(5-8)9(10,11)12/h2-5,14H,1H3,(H,13,15)
InChIKey
XIKXWQIRMDLZFJ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)NNc1cccc(c1)C(F)(F)F
Isomeric Smiles
N(c1cccc(c1)C(F)(F)F)NC(=O)C
Calculated Properties
JChem
Acid pKa
12.159676
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.9497632
LogD (pH = 7.4)
1.9497565
Log P
1.9497632
Molar Refractivity
50.1202
Polarizability
17.612442
Polar Surface Area
41.13
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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