Molecule

ID:94833

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₂O₃
Molecular Mass
202.1548264
Exact Mass
202.04415056
Charge
0
InChI
InChI=1S/C9H8F2O3/c10-9(11)14-7-3-1-2-6(4-7)5-8(12)13/h1-4,9H,5H2,(H,12,13)
InChIKey
FCKUTXMFTNGMNV-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1cccc(c1)CC(=O)O)F
Isomeric Smiles
OC(=O)Cc1cc(ccc1)OC(F)F
Calculated Properties
JChem
Acid pKa
3.8639565
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7396274
LogD (pH = 7.4)
-0.8517584
Log P
2.3800812
Molar Refractivity
43.8377
Polarizability
16.70151
Polar Surface Area
46.53
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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