2-azanylethanoic acid; [4-[carbamimidoyl(chloranyl)amino]isoquinolin-7-yl]sulfonyl 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 2-azanylethanoic acid; [4-[carbamimidoyl(chloranyl)amino]isoquinolin-7-yl]sulfonyl 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 2-aminoacetic acid; [4-[carbamimidoyl(chloro)amino]-7-isoquinolyl]sulfonyl 2,2,2-trifluoroacetate CAS Name: 2-aminoacetic acid; 2,2,2-trifluoroacetic acid [4-[carbamimidoyl(chloro)amino]-7-isoquinolinyl]sulfonyl ester IUPAC Name: 2-aminoacetic acid; [4-[carbamimidoyl(chloro)amino]isoquinolin-7-yl]sulfonyl 2,2,2-trifluoroacetate Traditional Name: 2-aminoacetic acid; 2,2,2-trifluoroacetic acid [4-[amidino(chloro)amino]-7-isoquinolyl]sulfonyl ester Formula: C14H13ClF3N5O6S MolecularWeight: 471.79613

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=NC=C2C=C1S(=O)(=O)OC(=O)C(F)(F)F)N(C(=N)N)Cl.C(C(=O)O)N

Isomeric SMILES

C1=CC2=C(C=NC=C2C=C1S(=O)(=O)OC(=O)C(F)(F)F)N(C(=N)N)Cl.C(C(=O)O)N

InChI

InChI=1S/C12H8ClF3N4O4S.C2H5NO2/c13-20(11(17)18)9-5-19-4-6-3-7(1-2-8(6)9)25(22,23)24-10(21)12(14,15)16;3-1-2(4)5/h1-5H,(H3,17,18);1,3H2,(H,4,5)