2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid; hexane

Systemtic Name: 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid; hexane Openeye Name: 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid; hexane CAS Name: 2-[[[1-(cyanomethyl)-4-imidazolyl]amino]-oxomethyl]benzoic acid; hexane IUPAC Name: 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid; hexane Traditional Name: 2-[[1-(cyanomethyl)imidazol-4-yl]carbamoyl]benzoic acid; n-hexane Formula: C19H24N4O3 MolecularWeight: 356.41886

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC.C1=CC=C(C(=C1)C(=O)NC2=CN(C=N2)CC#N)C(=O)O

Isomeric SMILES

CCCCCC.C1=CC=C(C(=C1)C(=O)NC2=CN(C=N2)CC#N)C(=O)O

InChI

InChI=1S/C13H10N4O3.C6H14/c14-5-6-17-7-11(15-8-17)16-12(18)9-3-1-2-4-10(9)13(19)20;1-3-5-6-4-2/h1-4,7-8H,6H2,(H,16,18)(H,19,20);3-6H2,1-2H3