Molecule

ID:6724

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃NO
Molecular Mass
177.1238496
Exact Mass
177.04014848
Charge
0
InChI
InChI=1S/C7H6F3NO/c1-12-6-3-2-5(4-11-6)7(8,9)10/h2-4H,1H3
InChIKey
KNIGTEGBOBDGKP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cn1)C(F)(F)F
Isomeric Smiles
c1(cnc(cc1)OC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.070127
LogD (pH = 7.4)
2.070207
Log P
2.070208
Molar Refractivity
36.6515
Polarizability
13.278553
Polar Surface Area
22.12
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
No Data Available
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Molecule Details
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References
Bioactivity
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