Molecule

ID:98292

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)4-2-1-3-5(11)6(4)12/h1-3,12H,11H2
InChIKey
XOXAZFFGKMIJKE-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1O)C(F)(F)F
Isomeric Smiles
FC(c1c(c(ccc1)N)O)(F)F
Calculated Properties
JChem
Acid pKa
9.198077
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7151122
LogD (pH = 7.4)
1.7116904
Log P
1.718603
Molar Refractivity
38.713
Polarizability
13.382482
Polar Surface Area
46.25
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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