Molecule

ID:103621

General Information
Structure
MolImage
Molecular Formula
C₂₀H₆Br₄Na₂O₅
Molecular Mass
691.85418
Exact Mass
687.67440985
Charge
0
InChI
InChI=1S/C20H8Br4O5.2Na/c21-11-5-9-13(7-3-1-2-4-8(7)20(27)28)10-6-12(22)17(26)15(24)19(10)29-18(9)14(23)16(11)25;;/h1-6,25H,(H,27,28);;/q;2*+1/p-2
InChIKey
SEACYXSIPDVVMV-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2c1cc(Br)c(=O)c2Br)Br)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]C(=O)c1c(cccc1)c1c2cc(Br)c(=O)c(Br)c2oc2c1cc(Br)c([O-])c2Br
Calculated Properties
JChem
Acid pKa
3.3859963
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.7443838
LogD (pH = 7.4)
0.8024107
Log P
5.9925447
Molar Refractivity
155.2642
Polarizability
45.847355
Polar Surface Area
89.49
Rotatable Bonds
1
Lipinski's Rule of Five
false
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
References
Bioactivity
Navigation