(2-azanyl-7-cyclopropyl-6-thiocyanato-1,3-benzothiazol-4-yl)oxymethylphosphonic acid; hydron; bromide

Systemtic Name: (2-azanyl-7-cyclopropyl-6-thiocyanato-1,3-benzothiazol-4-yl)oxymethylphosphonic acid; hydron; bromide Openeye Name: (2-amino-7-cyclopropyl-6-thiocyanato-1,3-benzothiazol-4-yl)oxymethylphosphonic acid; hydron; bromide CAS Name: (2-amino-7-cyclopropyl-6-thiocyanato-1,3-benzothiazol-4-yl)oxymethylphosphonic acid; hydron; bromide IUPAC Name: (2-amino-7-cyclopropyl-6-thiocyanato-1,3-benzothiazol-4-yl)oxymethylphosphonic acid; hydron; bromide Traditional Name: (2-amino-7-cyclopropyl-6-thiocyanato-1,3-benzothiazol-4-yl)oxymethylphosphonic acid; hydron; bromide Formula: C12H13BrN3O4PS2 MolecularWeight: 438.257081

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Descriptors Computed from Structure

Canonical SMILES:

[H+].C1CC1C2=C(C=C(C3=C2SC(=N3)N)OCP(=O)(O)O)SC#N.[Br-]

Isomeric SMILES

[H+].C1CC1C2=C(C=C(C3=C2SC(=N3)N)OCP(=O)(O)O)SC#N.[Br-]

InChI

InChI=1S/C12H12N3O4PS2.BrH/c13-4-21-8-3-7(19-5-20(16,17)18)10-11(22-12(14)15-10)9(8)6-1-2-6;/h3,6H,1-2,5H2,(H2,14,15)(H2,16,17,18);1H