3-[(3-aminophenyl)carbonylamino]-5-sulfo-benzoic acid trihydrate

Systemtic Name: 3-[(3-aminophenyl)carbonylamino]-5-sulfo-benzoic acid trihydrate Openeye Name: 3-[(3-aminobenzoyl)amino]-5-sulfo-benzoic acid trihydrate CAS Name: 3-[[(3-aminophenyl)-oxomethyl]amino]-5-sulfobenzoic acid trihydrate IUPAC Name: 3-[(3-aminobenzoyl)amino]-5-sulfobenzoic acid trihydrate Traditional Name: 3-[(3-aminobenzoyl)amino]-5-sulfo-benzoic acid trihydrate Formula: C14H18N2O9S MolecularWeight: 390.36572

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)N)C(=O)NC2=CC(=CC(=C2)C(=O)O)S(=O)(=O)O.O.O.O

Isomeric SMILES

C1=CC(=CC(=C1)N)C(=O)NC2=CC(=CC(=C2)C(=O)O)S(=O)(=O)O.O.O.O

InChI

InChI=1S/C14H12N2O6S.3H2O/c15-10-3-1-2-8(4-10)13(17)16-11-5-9(14(18)19)6-12(7-11)23(20,21)22;;;/h1-7H,15H2,(H,16,17)(H,18,19)(H,20,21,22);3*1H2