Molecule ID: 21680724

IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Description: The molecule is the anion of cephapirin obtained by removal of a proton form the carboxylic acid group. It is a conjugate base of a cephapirin.

SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C([O-])CSc3ccncc3)[C@H]2SC1

SELFIES: [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][=C][Branch1][C][O-1][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]

InChI: InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/p-1/t13-,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 179.0 Ų
- LogP: -0.5