Molecule

ID:54153

General Information
Structure
MolImage
Molecular Formula
C₉H₇FO₄
Molecular Mass
198.1478832
Exact Mass
198.03283692
Charge
0
InChI
InChI=1S/C9H7FO4/c10-6-1-5-3-13-4-14-8(5)7(2-6)9(11)12/h1-2H,3-4H2,(H,11,12)
InChIKey
HWBALMSPYAUMMB-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2COCOc2c(c1)C(=O)O
Isomeric Smiles
c12c(cc(cc1C(=O)O)F)COCO2
Calculated Properties
JChem
Acid pKa
3.2510087
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.79903
LogD (pH = 7.4)
-2.0058134
Log P
1.4302121
Molar Refractivity
44.4014
Polarizability
16.851421
Polar Surface Area
55.76
Rotatable Bonds
1
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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