Molecule

ID:99712

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO
Molecular Mass
203.1611296
Exact Mass
203.05579854
Charge
0
InChI
InChI=1S/C9H8F3NO/c1-5-7(6(2)14)3-4-8(13-5)9(10,11)12/h3-4H,1-2H3
InChIKey
SLRPZQQYFZSWBO-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc(nc1C)C(F)(F)F
Isomeric Smiles
n1c(c(ccc1C(F)(F)F)C(=O)C)C
Calculated Properties
JChem
Acid pKa
15.670583
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7082741
LogD (pH = 7.4)
1.7082897
Log P
1.7082899
Molar Refractivity
44.4971
Polarizability
16.190184
Polar Surface Area
29.96
Rotatable Bonds
2
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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