Molecule

ID:5154

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₂O₄
Molecular Mass
254.1863264
Exact Mass
254.03906518
Charge
0
InChI
InChI=1S/C12H8F2O4/c13-8-3-1-7(2-4-8)10(15)6-5-9(14)11(16)12(17)18/h1-6,16H,(H,17,18)/b6-5+,11-9-
InChIKey
CPZFGNOKCMJZFO-BTHQEHEQSA-N
Canonic Smiles
O=C(c1ccc(cc1)F)/C=C/C(=C(\C(=O)O)/O)/F
Isomeric Smiles
OC(=O)/C(=C(/F)\C=C\C(=O)c1ccc(cc1)F)/O
Calculated Properties
JChem
Acid pKa
3.0401063
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.78599966
LogD (pH = 7.4)
-1.8387786
Log P
1.640005
Molar Refractivity
61.0543
Polarizability
21.687302
Polar Surface Area
74.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.52
LOG S
-4.21
Solubility (Water)
1.55e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation