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86819-57-0 | 4'-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-3',6'-DIHYDROXYSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE
CAS No: 86819-57-0 Catalog No: AG004QYO MDL No:
Product Description
Catalog Number:
AG004QYO
Chemical Name:
4'-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)AMINO]-3',6'-DIHYDROXYSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE
CAS Number:
86819-57-0
Molecular Formula:
C23H12Cl2N4O5
Molecular Weight:
495.2712
IUPAC Name:
4'-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
InChI:
InChI=1S/C23H12Cl2N4O5/c24-20-27-21(25)29-22(28-20)26-17-15(31)8-7-14-18(17)33-16-9-10(30)5-6-13(16)23(14)12-4-2-1-3-11(12)19(32)34-23/h1-9,30-31H,(H,26,27,28,29)
InChI Key:
QXNPUMCGYQBUOF-UHFFFAOYSA-N
SMILES:
Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1Nc1nc(Cl)nc(n1)Cl)O
EC Number:
289-283-1
Properties
Complexity:
787
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.018g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
495.272g/mol
Monoisotopic Mass:
494.018g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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