Molecule

ID:98798

General Information
Structure
MolImage
Molecular Formula
C₉HF₁₇O₂
Molecular Mass
464.0758944
Exact Mass
463.97050901
Charge
0
InChI
InChI=1S/C9HF17O2/c10-2(11,1(27)28)3(12,13)4(14,15)5(16,17)6(18,19)7(20,21)8(22,23)9(24,25)26/h(H,27,28)
InChIKey
UZUFPBIDKMEQEQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)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
Isomeric Smiles
FC(F)(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
Calculated Properties
JChem
Acid pKa
-6.5058527
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.2840142
LogD (pH = 7.4)
2.2840142
Log P
5.813482
Molar Refractivity
46.3299
Polarizability
18.633137
Polar Surface Area
37.3
Rotatable Bonds
8
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