Molecule

ID:97385

General Information
Structure
MolImage
Molecular Formula
C₉H₉FO₃
Molecular Mass
184.1643632
Exact Mass
184.05357237
Charge
0
InChI
InChI=1S/C9H9FO3/c1-5(11)6-3-9(13-2)8(12)4-7(6)10/h3-4,12H,1-2H3
InChIKey
JTOSXEWSXIZJGX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)C)c(cc1O)F
Isomeric Smiles
O=C(c1c(cc(c(c1)OC)O)F)C
Calculated Properties
JChem
Acid pKa
7.417441
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2071806
LogD (pH = 7.4)
0.9233338
Log P
1.2123587
Molar Refractivity
45.1213
Polarizability
16.947573
Polar Surface Area
46.53
Rotatable Bonds
2
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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