Molecule

ID:95200

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂
Molecular Mass
219.1605296
Exact Mass
219.05071316
Charge
0
InChI
InChI=1S/C9H8F3NO2/c10-9(11,12)8(14)3-4-13-6-7-2-1-5-15-7/h1-5,13H,6H2
InChIKey
XWOHWPQMGNIJMH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)/C=C/NCc1ccco1
Isomeric Smiles
o1c(ccc1)CN/C=C/C(=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9844999
LogD (pH = 7.4)
1.9846069
Log P
1.9846082
Molar Refractivity
47.266
Polarizability
16.909004
Polar Surface Area
42.24
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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