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114601-44-4 | Benzo[a]phenazine-3,6-disulfonic acid, 5,7-dihydro-1-hydroxy-5-oxo-
CAS No: 114601-44-4 Catalog No: AG000ESM MDL No:
Product Description
Catalog Number:
AG000ESM
Chemical Name:
Benzo[a]phenazine-3,6-disulfonic acid, 5,7-dihydro-1-hydroxy-5-oxo-
CAS Number:
114601-44-4
Molecular Formula:
C16H10N2O8S2
Molecular Weight:
422.3892
IUPAC Name:
5-hydroxy-1-oxo-12H-benzo[a]phenazine-3,6-disulfonic acid
InChI:
InChI=1S/C16H10N2O8S2/c19-11-6-7(27(21,22)23)5-8-12(11)13-14(16(15(8)20)28(24,25)26)18-10-4-2-1-3-9(10)17-13/h1-6,17,20H,(H,21,22,23)(H,24,25,26)
InChI Key:
UMACYKYDRBLWGE-UHFFFAOYSA-N
SMILES:
Oc1cc(cc2c1c1nc3ccccc3[nH]c1c(c2=O)S(=O)(=O)O)S(=O)(=O)O
Properties
Complexity:
1160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
421.988g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
422.382g/mol
Monoisotopic Mass:
421.988g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
187A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
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