Molecule

ID:100346

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₄
Molecular Mass
236.1446896
Exact Mass
236.02964336
Charge
0
InChI
InChI=1S/C9H7F3O4/c1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
HURBWIHJHDFCGU-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C(=O)O)OC(F)(F)F
Isomeric Smiles
OC(=O)c1c(ccc(c1)OC(F)(F)F)OC
Calculated Properties
JChem
Acid pKa
3.432251
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.84756577
LogD (pH = 7.4)
-0.49026626
Log P
2.904269
Molar Refractivity
42.8477
Polarizability
17.399082
Polar Surface Area
55.76
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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