Molecule

ID:96458

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO
Molecular Mass
203.1611296
Exact Mass
203.05579854
Charge
0
InChI
InChI=1S/C9H8F3NO/c10-9(11,12)8(13-14)6-7-4-2-1-3-5-7/h1-5,14H,6H2
InChIKey
UKDFYZOIGYLVCH-UHFFFAOYSA-N
Canonic Smiles
O/N=C(/C(F)(F)F)\Cc1ccccc1
Isomeric Smiles
N(=C(\C(F)(F)F)/Cc1ccccc1)/O
Calculated Properties
JChem
Acid pKa
-4.275506
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.70619625
LogD (pH = 7.4)
0.7060314
Log P
1.752864
Molar Refractivity
45.7486
Polarizability
16.63693
Polar Surface Area
32.59
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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