Molecule

ID:12151

General Information
Structure
Molecular Formula
C₆H₄F₃NO
Molecular Mass
163.0972696
Exact Mass
163.02449841
Charge
0
InChI
InChI=1S/C6H4F3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H
InChIKey
UMVVPYXSJKIFST-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)c1ccc[nH]1
Isomeric Smiles
c1cc([nH]c1)C(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.827964
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.6631072
LogD (pH = 7.4)
1.6631056
Log P
1.6631072
Molar Refractivity
32.1073
Polarizability
11.380078
Polar Surface Area
32.86
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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