Molecule

ID:43443

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃F₃N₂O₂
Molecular Mass
274.2390296
Exact Mass
274.09291233
Charge
0
InChI
InChI=1S/C12H13F3N2O2/c13-12(14,15)9-3-5-17(6-4-9)10-2-1-8(7-16-10)11(18)19/h1-2,7,9H,3-6H2,(H,18,19)
InChIKey
MARHVBGXLKSCAE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)N1CCC(CC1)C(F)(F)F
Isomeric Smiles
C1CC(CCN1c1ncc(cc1)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
1.9780569
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.8144285
LogD (pH = 7.4)
-0.14033014
Log P
0.8685218
Molar Refractivity
63.4479
Polarizability
22.695936
Polar Surface Area
53.43
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