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125440-91-7 | 3-PHENOXAZONE 7-[BETA-D-GLUCURONIDE] SODIUM SALT
CAS No: 125440-91-7 Catalog No: AG009B6S MDL No:MFCD00079545
Product Description
Catalog Number:
AG009B6S
Chemical Name:
3-PHENOXAZONE 7-[BETA-D-GLUCURONIDE] SODIUM SALT
CAS Number:
125440-91-7
Molecular Formula:
C18H14NNaO9
Molecular Weight:
411.2948
MDL Number:
MFCD00079545
IUPAC Name:
sodium;3,4,5-trihydroxy-6-(7-oxophenoxazin-3-yl)oxyoxane-2-carboxylate
InChI:
InChI=1S/C18H15NO9.Na/c20-7-1-3-9-11(5-7)27-12-6-8(2-4-10(12)19-9)26-18-15(23)13(21)14(22)16(28-18)17(24)25;/h1-6,13-16,18,21-23H,(H,24,25);/q;+1/p-1
InChI Key:
HOMUZGTVOQHXNU-UHFFFAOYSA-M
SMILES:
[O-]C(=O)C1OC(Oc2ccc3c(c2)oc2c(n3)ccc(=O)c2)C(C(C1O)O)O.[Na+]
Properties
Complexity:
766
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
411.057g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
411.298g/mol
Monoisotopic Mass:
411.057g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
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