Molecule

ID:80993

General Information
Structure
Molecular Formula
C₁₀H₆Cl₄N₂O₄
Molecular Mass
359.97764
Exact Mass
357.9081674
Charge
0
InChI
InChI=1S/C10H6Cl4N2O4/c11-6-2-1-5(3-7(6)16(18)19)4-20-10(17)15-9(14)8(12)13/h1-3H,4H2,(H,15,17)
InChIKey
BWWAJRYOFAPIHC-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=C(Cl)Cl)Cl)OCc1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
[N+](=O)(c1cc(ccc1Cl)COC(=O)NC(=C(Cl)Cl)Cl)[O-]
Calculated Properties
JChem
Acid pKa
11.132857
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.151594
LogD (pH = 7.4)
4.1515236
Log P
4.1515946
Molar Refractivity
96.6703
Polarizability
29.109121
Polar Surface Area
84.15
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
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