Molecule

ID:99641

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₄
Molecular Mass
236.1446896
Exact Mass
236.02964336
Charge
0
InChI
InChI=1S/C9H7F3O4/c10-9(11,12)16-7-3-1-6(2-4-7)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
QHSBEEUEIRDHCD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
O(c1ccc(cc1)OCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.1197777
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3723975
LogD (pH = 7.4)
-0.7338529
Log P
2.7246695
Molar Refractivity
41.6761
Polarizability
17.42123
Polar Surface Area
55.76
Rotatable Bonds
5
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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