cefacetrile

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Ligands
cefacetrile

GtoPdb Ligand ID: 12192

Synonyms: Celospor® | cephacetrile

Comment: Cefacetrile is a first generation cephalosporin belonging to the β-lactam class of antibacterial compounds [2].

cefacetrile is commercially available from our sponsors

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	9
Hydrogen bond donors	2
Rotatable bonds	7
Topological polar surface area	162.1
Molecular weight	339.05
XLogP	-1.48
No. Lipinski's rules broken	0

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)

SMILES / InChI / InChIKey

Canonical SMILES	CC(=O)OCC1=C(N2[C@H](SC1)[C@@H](C2=O)NC(=O)CC#N)C(=O)O
Isomeric SMILES	CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)O
InChI	InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
InChI Key	RRYMAQUWDLIUPV-BXKDBHETSA-N

Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)