Molecule

ID:97803

General Information
Structure
Molecular Formula
C₉H₇F₃O₃
Molecular Mass
220.1452896
Exact Mass
220.03472874
Charge
0
InChI
InChI=1S/C9H7F3O3/c1-14-7-3-2-6(5-13)8(4-7)15-9(10,11)12/h2-5H,1H3
InChIKey
NPUIWDQXZDLZIM-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)OC(F)(F)F)C=O
Isomeric Smiles
O(c1c(ccc(c1)OC)C=O)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.9591885
LogD (pH = 7.4)
2.9591885
Log P
2.9591885
Molar Refractivity
42.1755
Polarizability
16.81983
Polar Surface Area
35.53
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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