Molecule

ID:12199

General Information
Structure
MolImage
Molecular Formula
C₇H₃Cl₂F₃N₂O
Molecular Mass
259.0127296
Exact Mass
257.95745275
Charge
0
InChI
InChI=1S/C7H3Cl2F3N2O/c8-3-1-2(7(10,11)12)4(6(13)15)5(9)14-3/h1H,(H2,13,15)
InChIKey
KPMYDDLYJBPUEY-UHFFFAOYSA-N
Canonic Smiles
Clc1nc(Cl)c(c(c1)C(F)(F)F)C(=O)N
Isomeric Smiles
C(=O)(c1c(cc(nc1Cl)Cl)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
11.441489
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1325064
LogD (pH = 7.4)
2.1325412
Log P
2.132506
Molar Refractivity
50.6854
Polarizability
17.86715
Polar Surface Area
55.98
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