Molecule

ID:94137

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄F₃NO
Molecular Mass
245.2408696
Exact Mass
245.10274873
Charge
0
InChI
InChI=1S/C12H14F3NO/c1-11(2,3)10(17)16-9-6-4-8(5-7-9)12(13,14)15/h4-7H,1-3H3,(H,16,17)
InChIKey
ZYJDCZQBRUWWOU-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)(C)C)Nc1ccc(cc1)C(F)(F)F
Isomeric Smiles
N(c1ccc(cc1)C(F)(F)F)C(=O)C(C)(C)C
Calculated Properties
JChem
Acid pKa
13.870051
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.8883412
LogD (pH = 7.4)
3.888341
Log P
3.8883412
Molar Refractivity
60.5971
Polarizability
21.832985
Polar Surface Area
29.1
Rotatable Bonds
3
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
暂无数据
点击上传数据
References
Bioactivity
Navigation