Molecule

ID:44337

General Information
Structure
Molecular Formula
C₈H₆F₃NO
Molecular Mass
189.1345496
Exact Mass
189.04014848
Charge
0
InChI
InChI=1S/C8H6F3NO/c9-8(10,11)7-4-2-1-3-6(7)5-12-13/h1-5,13H/b12-5+
InChIKey
GBZLIAANNYDSOB-LFYBBSHMSA-N
Canonic Smiles
O/N=C/c1ccccc1C(F)(F)F
Isomeric Smiles
c1(ccccc1/C=N/O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.472747
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5293155
LogD (pH = 7.4)
1.612461
Log P
2.5730765
Molar Refractivity
42.4374
Polarizability
14.821198
Polar Surface Area
32.59
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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