calcium 2-(6-oxidanylidene-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid

Systemtic Name: calcium 2-(6-oxidanylidene-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid Openeye Name: calcium 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid CAS Name: calcium 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid IUPAC Name: calcium 2-(6-oxo-5H-benzo[b][1]benzothiepin-3-yl)propanoic acid Traditional Name: calcium 2-(6-keto-5H-benzo[b][1]benzothiepin-3-yl)propionic acid Formula: C17H14CaO3S+2 MolecularWeight: 338.43426

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O.[Ca+2]

Isomeric SMILES

CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O.[Ca+2]

InChI

InChI=1S/C17H14O3S.Ca/c1-10(17(19)20)11-6-7-15-12(8-11)9-14(18)13-4-2-3-5-16(13)21-15;/h2-8,10H,9H2,1H3,(H,19,20);/q;+2