Molecule

ID:7883

General Information
Structure
Molecular Formula
C₁₂HF₂₃O₂
Molecular Mass
614.0984136
Exact Mass
613.96092833
Charge
0
InChI
InChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)
InChIKey
CXGONMQFMIYUJR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Isomeric Smiles
C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
-5.1978645
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.3859425
LogD (pH = 7.4)
4.3859425
Log P
7.91541
Molar Refractivity
60.3339
Polarizability
24.385939
Polar Surface Area
37.3
Rotatable Bonds
11
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
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