Tauroacidin A

Catalog Number	ACMA00027295
Molecular Weight	528.18
InChI	InChI=1S/C13H16Br2N6O5S/c14-7-4-9(19-10(7)15)12(23)18-5-6(22)3-8-11(21-13(16)20-8)17-1-2-27(24,25)26/h3-4,6,19,22H,1-2,5H2,(H,18,23)(H,24,25,26)(H3,16,17,20,21)/b8-3-
InChI Key	HXXOFJVFKMAZGM-BAQGIRSFSA-N
Purity	90%+
Complexity	766
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	527.92491
Heavy Atom Count	27
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	6
Isomeric SMILES	C1=C(NC(=C1Br)Br)C(=O)NCC(/C=C\2/C(=NCCS(=O)(=O)O)N=C(N2)N)O
Monoisotopic Mass	525.92696
Rotatable Bond Count	7
Topological Polar Surface Area	191 Ų

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