Molecule

ID:100081

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₃
Molecular Mass
220.1452896
Exact Mass
220.03472874
Charge
0
InChI
InChI=1S/C9H7F3O3/c10-9(11,12)6-1-3-7(4-2-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
NTBSLTKYEVAWEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)C(F)(F)F
Isomeric Smiles
FC(c1ccc(cc1)OCC(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
3.2394247
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.06877122
LogD (pH = 7.4)
-1.2668375
Log P
2.1714063
Molar Refractivity
44.5795
Polarizability
16.61647
Polar Surface Area
46.53
Rotatable Bonds
4
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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