Molecule

ID:60998

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₄O
Molecular Mass
270.2105696
Exact Mass
270.07284559
Charge
0
InChI
InChI=1S/C11H9F3N4O/c12-11(13,14)6-2-1-3-7(4-6)16-10-17-8(15)5-9(19)18-10/h1-5H,(H4,15,16,17,18,19)
InChIKey
NTJULGJPDMRJPU-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)[nH]c(n1)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(nc(cc(=O)[nH]1)N)Nc1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
10.442188
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.7732414
LogD (pH = 7.4)
1.7748896
Log P
1.7752641
Molar Refractivity
73.3912
Polarizability
22.205452
Polar Surface Area
79.51
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