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Blue Black R MFCD00068277 EINECS 219-810-2
Physicochemical properties
Molecular formula: C20H13N2NaO5S
Molecular weight: 416.382
Exact quality: 416.044281
PSA: 130.76000
LogP: 5.80450
Appearance: dark brown to purple powder
Storage conditions
Keep the container tightly closed, put it in a tight container, and store in a cool, dry place
Stability
Stable under normal temperature and pressure, avoid oxide contact
Water solubility 20 g/L (20 ºC)
Computational Chemistry
1. Hydrophobic parameter calculation reference value (XlogP):
2. Number of hydrogen bond donors: 2
3. Number of hydrogen bond acceptors: 7
4. Number of rotatable chemical bonds: 3
5. Number of tautomers: 11
6. Topological molecular polar surface area (TPSA): 119
7. Number of heavy atoms: 29
8. Surface charge: 0
9. Complexity: 791
10. Number of isotope atoms: 0
11. Determine the number of atomic stereo centers: 0
12. Uncertain number of atomic stereo centers: 0
13. Determine the number of chemical bond stereo centers: 1
14. Uncertain number of chemical bond stereo centers: 0
15. Number of covalent bond units: 2
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