Molecule

ID:43986

General Information
Structure
MolImage
Molecular Formula
C₉H₅ClF₃N₃O
Molecular Mass
263.6037096
Exact Mass
263.00732414
Charge
0
InChI
InChI=1S/C9H5ClF3N3O/c10-5-1-2-7(14-4-5)16-8(17)3-6(15-16)9(11,12)13/h1-4,17H
InChIKey
XNRNAJDRDSBXLL-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(nc1)n1nc(cc1O)C(F)(F)F
Isomeric Smiles
c1cc(cnc1n1nc(cc1O)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
5.213415
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6449437
LogD (pH = 7.4)
1.6285124
Log P
3.0893185
Molar Refractivity
54.217
Polarizability
19.79722
Polar Surface Area
50.94
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
暂无数据
点击上传数据
References
Bioactivity
Navigation