Molecule

ID:94469

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)7-4-2-1-3-6(7)5-8(15)14-13/h1-4H,5,13H2,(H,14,15)
InChIKey
HOBZDLZRQWTFBE-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)Cc1ccccc1C(F)(F)F
Isomeric Smiles
O=C(Cc1ccccc1C(F)(F)F)NN
Calculated Properties
JChem
Acid pKa
11.146007
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3836484
LogD (pH = 7.4)
1.3853308
Log P
1.3854243
Molar Refractivity
49.6456
Polarizability
17.864735
Polar Surface Area
55.12
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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