Molecule

ID:9218

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₂
Molecular Mass
204.1458896
Exact Mass
204.03981412
Charge
0
InChI
InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
BLXXCCIBGGBDHI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)CC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.763457
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.7513463
LogD (pH = 7.4)
-0.7899413
Log P
2.4888425
Molar Refractivity
43.3393
Polarizability
15.829863
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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