Molecule

ID:53470

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃N₂O
Molecular Mass
218.1757696
Exact Mass
218.06669758
Charge
0
InChI
InChI=1S/C9H9F3N2O/c10-9(11,12)7-3-1-2-6(4-7)5-8(15)14-13/h1-4H,5,13H2,(H,14,15)
InChIKey
JNALJBUPABHFKK-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(c1cc(CC(=O)NN)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
11.146188
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3836483
LogD (pH = 7.4)
1.3853308
Log P
1.3854243
Molar Refractivity
49.6456
Polarizability
17.864727
Polar Surface Area
55.12
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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