Molecule

ID:10050

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃NO
Molecular Mass
177.1238496
Exact Mass
177.04014848
Charge
0
InChI
InChI=1S/C7H6F3NO/c8-7(9,10)6-2-1-5(4-12)3-11-6/h1-3,12H,4H2
InChIKey
CBSXUFWMVOAHTK-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc(nc1)C(F)(F)F
Isomeric Smiles
c1c(ncc(c1)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.638213
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2519076
LogD (pH = 7.4)
1.2519222
Log P
1.2519225
Molar Refractivity
36.3187
Polarizability
13.225075
Polar Surface Area
33.12
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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