Molecule

ID:9702

General Information
Structure
Molecular Formula
C₈H₂F₄O₄
Molecular Mass
238.0926928
Exact Mass
237.98892142
Charge
0
InChI
InChI=1S/C8H2F4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
InChIKey
YJLVXRPNNDKMMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(C(=O)O)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)C(=O)O)C(=O)O)F)F)F
Calculated Properties
JChem
Acid pKa
1.6946766
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.7074773
LogD (pH = 7.4)
-4.628507
Log P
1.8592194
Molar Refractivity
41.436
Polarizability
14.766486
Polar Surface Area
74.6
Rotatable Bonds
2
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
References
Bioactivity
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