Molecule

ID:37887

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇F₃N₂O₂
Molecular Mass
290.2814896
Exact Mass
290.12421245
Charge
0
InChI
InChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20)
InChIKey
MRDPUIPVAFRUGL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCn1nc(c2c1CCCCC2)C(F)(F)F
Isomeric Smiles
c1(nn(c2c1CCCCC2)CCCC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.273206
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0796435
LogD (pH = 7.4)
0.34698978
Log P
3.3293784
Molar Refractivity
78.2168
Polarizability
24.631262
Polar Surface Area
55.12
Rotatable Bonds
5
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