Molecule

ID:98727

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₂O₃
Molecular Mass
202.1548264
Exact Mass
202.04415056
Charge
0
InChI
InChI=1S/C9H8F2O3/c1-14-9-6(10)2-5(3-7(9)11)4-8(12)13/h2-3H,4H2,1H3,(H,12,13)
InChIKey
SEHCPLGBJGKJGK-UHFFFAOYSA-N
Canonic Smiles
COc1c(F)cc(cc1F)CC(=O)O
Isomeric Smiles
O=C(Cc1cc(c(c(c1)F)OC)F)O
Calculated Properties
JChem
Acid pKa
3.2571132
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.48474717
LogD (pH = 7.4)
-1.6961104
Log P
1.7387267
Molar Refractivity
44.2616
Polarizability
16.641737
Polar Surface Area
46.53
Rotatable Bonds
3
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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