Molecule

ID:7546

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₇O₄
Molecular Mass
314.1541824
Exact Mass
314.03890631
Charge
0
InChI
InChI=1S/C9H9F7O4/c10-7(11,8(12,13)9(14,15)16)3-1-2-4(5(17)18)6(19)20/h4H,1-3H2,(H,17,18)(H,19,20)
InChIKey
CGCPPBXAEGMASM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(=O)O)CCCC(C(C(F)(F)F)(F)F)(F)F
Isomeric Smiles
C(CCC(C(C(F)(F)F)(F)F)(F)F)C(C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.2148278
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0072193
LogD (pH = 7.4)
-3.216006
Log P
2.9266787
Molar Refractivity
47.8982
Polarizability
18.211351
Polar Surface Area
74.6
Rotatable Bonds
8
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
No Data Available
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Molecule Details
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References
Bioactivity
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