cefalonium

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cefalonium

GtoPdb Ligand ID: 13609

Synonyms: cephalonium | Cepravin® (veterinary)

Compound class: Synthetic organic

Comment: Cefalonium is a first generation cephalosporin belonging to the β-lactam class of antibacterial compounds.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	8
Hydrogen bond donors	2
Rotatable bonds	8
Topological polar surface area	186.24
Molecular weight	458.51
XLogP	-1.55
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	C1=CSC(=C1)CC(=O)N[C@@H]2C(=O)N3C(=C(C[N+]4=CC=C(C=C4)C(=O)N)CS[C@H]23)C(=O)[O-]
Isomeric SMILES	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N
InChI	InChI=1S/C20H18N4O5S2/c21-17(26)11-3-5-23(6-4-11)9-12-10-31-19-15(18(27)24(19)16(12)20(28)29)22-14(25)8-13-2-1-7-30-13/h1-7,15,19H,8-10H2,(H3-,21,22,25,26,28,29)/t15-,19-/m1/s1
InChI Key	FMZXNVLFJHCSAF-DNVCBOLYSA-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/)