Molecule

ID:6679

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₃NO
Molecular Mass
163.0972696
Exact Mass
163.02449841
Charge
0
InChI
InChI=1S/C6H4F3NO/c7-6(8,9)4-2-1-3-10-5(4)11/h1-3H,(H,10,11)
InChIKey
JHDCDEHVUADNKQ-UHFFFAOYSA-N
Canonic Smiles
Oc1ncccc1C(F)(F)F
Isomeric Smiles
c1cnc(c(c1)C(F)(F)F)O
Calculated Properties
JChem
Acid pKa
10.066533
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9242599
LogD (pH = 7.4)
1.9233916
Log P
1.924314
Molar Refractivity
32.1692
Polarizability
11.454213
Polar Surface Area
33.12
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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