Molecule

ID:9237

General Information
Structure
Molecular Formula
C₈H₆F₃NO
Molecular Mass
189.1345496
Exact Mass
189.04014848
Charge
0
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-5H,(H,12,13)
InChIKey
PPECHNDWLRNHEA-UHFFFAOYSA-N
Canonic Smiles
O=CNc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)NC=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.9338665
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.040106
LogD (pH = 7.4)
2.040106
Log P
2.040106
Molar Refractivity
42.4042
Polarizability
14.639525
Polar Surface Area
29.1
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
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Molecule Details
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References
Bioactivity
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