Geometry & MOs

Info

ID:	337
PubChem CID:	2611
Reduced:	S2N3O4H18C19 (1)
Stoich.:	A2B3C4D18E19 (1)
Weight, g/mol:	416.073873
ΔH_f, kcal/mol:	-53.82
Dipole, Da:	8.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756795
Charge, e:	1

Chem-info

IUPAC name:

8-oxo-3-(pyridin-1-ium-1-ylmethyl)-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

C1C(=C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CS3)C(=O)O)C[N+]4=CC=CC=C4

DOS

IR

Vibrations