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The molecular formula is C19H11N3O5S.
The molecular weight is 393.4 g/mol.
The IUPAC Name is 3,8-dinitro-6-phenylbenzo[b][1,4]benzothiazepine 11-oxide.
The InChI is InChI=1S/C19H11N3O5S/c23-21(24)13-6-8-17-15(10-13)19(12-4-2-1-3-5-12)20-16-11-14(22(25)26)7-9-18(16)28(17)27/h1-11H.
The InChIKey is CQRMCOMDICABOL-UHFFFAOYSA-N.
The Canonical SMILES is C1=CC=C(C=C1)C2=NC3=C(C=CC(=C3)[N+](=O)[O-])S(=O)C4=C2C=C(C=C4)[N+](=O)[O-].
The CAS number is 94113-52-7.
The EC Number is 302-586-6.
The XLogP3-AA value is 3.5.
There are 7 hydrogen bond acceptors.
94113-48-1
94113-49-2
94113-50-5
94113-53-8
94113-55-0
94113-56-1
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