clometocillin

Synonyms: clometacillin | clomethacillin

Compound class: Synthetic organic

Comment: Clometocillin is a penicillin belonging to the β-lactam class of antibacterial compounds.

2D Structure

Physico-chemical Properties

Hydrogen bond acceptors	7
Hydrogen bond donors	2
Rotatable bonds	6
Topological polar surface area	121.24
Molecular weight	432.03
XLogP	2.26
No. Lipinski's rules broken	0

SMILES / InChI / InChIKey

Canonical SMILES	COC(c1ccc(c(c1)Cl)Cl)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Isomeric SMILES	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c1cc(c(cc1)Cl)Cl)OC)C(=O)O)C
InChI	InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1
InChI Key	JKXQBIZCQJLVOS-GSNLGQFWSA-N