Molecule

ID:97991

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO
Molecular Mass
189.1345496
Exact Mass
189.04014848
Charge
0
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7(13)5-3-1-2-4-6(5)12/h1-4H,12H2
InChIKey
ZJPHDPZUAINCNU-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1C(=O)C(F)(F)F
Isomeric Smiles
O=C(c1c(cccc1)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.648535
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4842455
LogD (pH = 7.4)
2.4842954
Log P
2.484296
Molar Refractivity
42.1714
Polarizability
14.647536
Polar Surface Area
43.09
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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