Molecule

ID:97309

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅F₃O₂
Molecular Mass
248.2415096
Exact Mass
248.10241438
Charge
0
InChI
InChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6-7H,4-5H2,1-3H3
InChIKey
ISLOIHOAZDSEAJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)C1C(=O)C2(C(C1CC2)(C)C)C
Isomeric Smiles
O=C(C1C2CCC(C2(C)C)(C1=O)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3002913
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.901368
LogD (pH = 7.4)
1.6547114
Log P
3.7496185
Molar Refractivity
55.345
Polarizability
20.94475
Polar Surface Area
34.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
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