2-[[5-(4-chloranylphenoxy)-1-cyano-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[5-(4-chloranylphenoxy)-1-cyano-4-oxidanyl-isoquinolin-3-yl]carbonylamino]ethanoic acid Openeye Name: 2-[[5-(4-chlorophenoxy)-1-cyano-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid CAS Name: 2-[[[5-(4-chlorophenoxy)-1-cyano-4-hydroxy-3-isoquinolinyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[5-(4-chlorophenoxy)-1-cyano-4-hydroxyisoquinoline-3-carbonyl]amino]acetic acid Traditional Name: 2-[[5-(4-chlorophenoxy)-1-cyano-4-hydroxy-isoquinoline-3-carbonyl]amino]acetic acid Formula: C19H12ClN3O5 MolecularWeight: 397.76868

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(N=C(C(=C2C(=C1)OC3=CC=C(C=C3)Cl)O)C(=O)NCC(=O)O)C#N

Isomeric SMILES

C1=CC2=C(N=C(C(=C2C(=C1)OC3=CC=C(C=C3)Cl)O)C(=O)NCC(=O)O)C#N

InChI

InChI=1S/C19H12ClN3O5/c20-10-4-6-11(7-5-10)28-14-3-1-2-12-13(8-21)23-17(18(26)16(12)14)19(27)22-9-15(24)25/h1-7,26H,9H2,(H,22,27)(H,24,25)