Molecule

ID:98730

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)5-3-4(12)1-2-6(5)11/h1-3,12H,11H2
InChIKey
VORRYOXJWMUREO-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(c(c1)C(F)(F)F)N
Isomeric Smiles
Oc1cc(c(cc1)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.991391
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.7161344
LogD (pH = 7.4)
1.7174634
Log P
1.718603
Molar Refractivity
38.713
Polarizability
13.380806
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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