Molecule

ID:18825

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃N₂O₂
Molecular Mass
234.1751696
Exact Mass
234.0616122
Charge
0
InChI
InChI=1S/C9H9F3N2O2/c10-9(11,12)7-3-6(5-1-2-5)14(13-7)4-8(15)16/h3,5H,1-2,4H2,(H,15,16)
InChIKey
WAWOVUXKYBKOBQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(cc1C1CC1)C(F)(F)F
Isomeric Smiles
n1(nc(cc1C1CC1)C(F)(F)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.4323444
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.29101124
LogD (pH = 7.4)
-1.6285343
Log P
1.7661186
Molar Refractivity
58.9908
Polarizability
17.554007
Polar Surface Area
55.12
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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