Molecule

ID:84492

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₄N₄O
Molecular Mass
364.01424
Exact Mass
361.92957155
Charge
0
InChI
InChI=1S/C12H6Cl4N4O/c13-8-1-6(2-9(14)18-8)5-17-20-12(21)7-3-10(15)19-11(16)4-7/h1-5H,(H,20,21)
InChIKey
LQQVUTUNYVJADY-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(/C=N/NC(=O)c2cc(Cl)nc(c2)Cl)cc(n1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)C(=O)N/N=C/c1cc(nc(c1)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
9.282246
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8246136
LogD (pH = 7.4)
3.8196678
Log P
3.8246772
Molar Refractivity
87.3861
Polarizability
31.510012
Polar Surface Area
67.24
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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