Molecule

ID:98414

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₂O₃
Molecular Mass
202.1548264
Exact Mass
202.04415056
Charge
0
InChI
InChI=1S/C9H8F2O3/c10-6-1-2-8(7(11)5-6)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
KELQPDLVHXMGBI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCOc1ccc(cc1F)F
Isomeric Smiles
O(c1c(cc(cc1)F)F)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.3168805
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.35084933
LogD (pH = 7.4)
-1.6064961
Log P
1.8159745
Molar Refractivity
43.738
Polarizability
16.64481
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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