3-nitro-4-[(3-oxidanyl-3-oxidanylidene-propanoyl)amino]benzoic acid; 4-propylthiomorpholine

Systemtic Name: 3-nitro-4-[(3-oxidanyl-3-oxidanylidene-propanoyl)amino]benzoic acid; 4-propylthiomorpholine Openeye Name: 4-[(3-hydroxy-3-oxo-propanoyl)amino]-3-nitro-benzoic acid; 4-propylthiomorpholine CAS Name: 4-[(3-hydroxy-1,3-dioxopropyl)amino]-3-nitrobenzoic acid; 4-propylthiomorpholine IUPAC Name: 4-[(3-hydroxy-3-oxopropanoyl)amino]-3-nitrobenzoic acid; 4-propylthiomorpholine Traditional Name: 4-[(3-hydroxy-3-keto-propanoyl)amino]-3-nitro-benzoic acid; 4-propylthiomorpholine Formula: C17H23N3O7S MolecularWeight: 413.44542

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1CCSCC1.C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])NC(=O)CC(=O)O

Isomeric SMILES

CCCN1CCSCC1.C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])NC(=O)CC(=O)O

InChI

InChI=1S/C10H8N2O7.C7H15NS/c13-8(4-9(14)15)11-6-2-1-5(10(16)17)3-7(6)12(18)19;1-2-3-8-4-6-9-7-5-8/h1-3H,4H2,(H,11,13)(H,14,15)(H,16,17);2-7H2,1H3