dicalcium 4-benzamido-2-oxidanyl-benzoate pentahydrate

Systemtic Name: dicalcium 4-benzamido-2-oxidanyl-benzoate pentahydrate Openeye Name: dicalcium 4-benzamido-2-hydroxy-benzoate pentahydrate CAS Name: dicalcium 4-benzamido-2-hydroxybenzoate pentahydrate IUPAC Name: dicalcium 4-benzamido-2-hydroxybenzoate pentahydrate Traditional Name: dicalcium 4-benzamido-2-hydroxy-benzoate pentahydrate Formula: C28H30Ca2N2O13+2 MolecularWeight: 682.6994

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)[O-])O.C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)[O-])O.O.O.O.O.O.[Ca+2].[Ca+2]

Isomeric SMILES

C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)[O-])O.C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)[O-])O.O.O.O.O.O.[Ca+2].[Ca+2]

InChI

InChI=1S/2C14H11NO4.2Ca.5H2O/c2*16-12-8-10(6-7-11(12)14(18)19)15-13(17)9-4-2-1-3-5-9;;;;;;;/h2*1-8,16H,(H,15,17)(H,18,19);;;5*1H2/q;;2*+2;;;;;/p-2