Molecule

ID:65682

General Information
Structure
MolImage
Molecular Formula
C₈H₄ClIN₂O₂
Molecular Mass
322.48703
Exact Mass
321.90060306
Charge
0
InChI
InChI=1S/C8H4ClIN2O2/c9-4-1-3-5(10)2-11-7(3)12-6(4)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKey
ATFXUEUBWDIJPJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2[nH]cc(c2cc1Cl)I
Isomeric Smiles
c1(c(nc2c(c1)c(c[nH]2)I)C(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.2973213
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.53962773
LogD (pH = 7.4)
-0.64357895
Log P
2.79822
Molar Refractivity
59.9917
Polarizability
23.65119
Polar Surface Area
65.98
Rotatable Bonds
1
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