Molecule

ID:113949

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃O₂
Molecular Mass
178.1086096
Exact Mass
178.02416406
Charge
0
InChI
InChI=1S/C7H5F3O2/c1-4-2-5(11)3-6(12-4)7(8,9)10/h2-3H,1H3
InChIKey
XMNCXRKURVVCBP-UHFFFAOYSA-N
Canonic Smiles
FC(c1oc(C)cc(=O)c1)(F)F
Isomeric Smiles
c1(C(F)(F)F)cc(=O)cc(o1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5936133
LogD (pH = 7.4)
1.5936133
Log P
1.5936133
Molar Refractivity
38.2752
Polarizability
12.778324
Polar Surface Area
26.3
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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