Molecule

ID:97472

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₂
Molecular Mass
204.1458896
Exact Mass
204.03981412
Charge
0
InChI
InChI=1S/C9H7F3O2/c1-14-8-4-7(9(10,11)12)3-2-6(8)5-13/h2-5H,1H3
InChIKey
KKESHHUPAFNMPH-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1C=O)C(F)(F)F
Isomeric Smiles
O=Cc1c(cc(cc1)C(F)(F)F)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4059253
LogD (pH = 7.4)
2.4059253
Log P
2.4059253
Molar Refractivity
45.0789
Polarizability
16.021433
Polar Surface Area
26.3
Rotatable Bonds
3
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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