Molecule

ID:103029

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀AsN₂Na₃O₁₁S₂
Molecular Mass
614.27831
Exact Mass
613.86350499
Charge
0
InChI
InChI=1S/C16H13AsN2O11S2.3Na/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24;;;/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
InChIKey
NBVFGAJJMPGDDH-UHFFFAOYSA-K
Canonic Smiles
Oc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccccc1[As](=O)(O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].Oc1cc(cc2cc(c(/N=N/c3c(cccc3)[As](=O)(O)[O-])c(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-3.2294366
H Acceptors
13
H Donor
3
LogD (pH = 5.5)
-5.444561
LogD (pH = 7.4)
-5.9188395
Log P
-2.987997
Molar Refractivity
104.657295
Polarizability
45.008987
Polar Surface Area
239.94
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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