Molecule

ID:22425

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)5-2-1-4(11)3-10-5/h1-3,11H
InChIKey
VFOBDHYPESAMAF-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(nc1)C(F)(F)F
Isomeric Smiles
c1(ccc(cn1)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.530266
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.715265
LogD (pH = 7.4)
1.6852744
Log P
1.7157068
Molar Refractivity
31.4837
Polarizability
11.4543705
Polar Surface Area
33.12
Rotatable Bonds
1
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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