4-[bis(azanyl)methylidenecarbamoyl]-2,3-dihydro-1-benzoxepine-9-carboxylic acid; methanesulfonic acid

Systemtic Name: 4-[bis(azanyl)methylidenecarbamoyl]-2,3-dihydro-1-benzoxepine-9-carboxylic acid; methanesulfonic acid Openeye Name: 4-(diaminomethylenecarbamoyl)-2,3-dihydro-1-benzoxepine-9-carboxylic acid; methanesulfonic acid CAS Name: 4-[(diaminomethylideneamino)-oxomethyl]-2,3-dihydro-1-benzoxepin-9-carboxylic acid; methanesulfonic acid IUPAC Name: 4-(diaminomethylidenecarbamoyl)-2,3-dihydro-1-benzoxepine-9-carboxylic acid; methanesulfonic acid Traditional Name: 4-(diaminomethylenecarbamoyl)-2,3-dihydro-1-benzoxepin-9-carboxylic acid; mesylic acid Formula: C14H17N3O7S MolecularWeight: 371.36568

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)O.C1COC2=C(C=CC=C2C(=O)O)C=C1C(=O)N=C(N)N

Isomeric SMILES

CS(=O)(=O)O.C1COC2=C(C=CC=C2C(=O)O)C=C1C(=O)N=C(N)N

InChI

InChI=1S/C13H13N3O4.CH4O3S/c14-13(15)16-11(17)8-4-5-20-10-7(6-8)2-1-3-9(10)12(18)19;1-5(2,3)4/h1-3,6H,4-5H2,(H,18,19)(H4,14,15,16,17);1H3,(H,2,3,4)