3-[4-[(5-nitro-4-thiocyanato-pyrimidin-2-yl)amino]phenyl]propanoic acid

Systemtic Name: 3-[4-[(5-nitro-4-thiocyanato-pyrimidin-2-yl)amino]phenyl]propanoic acid Openeye Name: 3-[4-[(5-nitro-4-thiocyanato-pyrimidin-2-yl)amino]phenyl]propanoic acid CAS Name: 3-[4-[(5-nitro-4-thiocyanato-2-pyrimidinyl)amino]phenyl]propanoic acid IUPAC Name: 3-[4-[(5-nitro-4-thiocyanatopyrimidin-2-yl)amino]phenyl]propanoic acid Traditional Name: 3-[4-[(5-nitro-4-thiocyanato-pyrimidin-2-yl)amino]phenyl]propionic acid Formula: C14H11N5O4S MolecularWeight: 345.33324

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCC(=O)O)NC2=NC=C(C(=N2)SC#N)[N+](=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CCC(=O)O)NC2=NC=C(C(=N2)SC#N)[N+](=O)[O-]

InChI

InChI=1S/C14H11N5O4S/c15-8-24-13-11(19(22)23)7-16-14(18-13)17-10-4-1-9(2-5-10)3-6-12(20)21/h1-2,4-5,7H,3,6H2,(H,20,21)(H,16,17,18)