Geometry & MOs

Info

ID:	371
PubChem CID:	2668
Reduced:	SN3O8C16H20 (1)
Stoich.:	AB3C8D16E20 (1)
Weight, g/mol:	414.097111
ΔH_f, kcal/mol:	-281.95
Dipole, Da:	4.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799929
Charge, e:	-1

Chem-info

IUPAC name:

3-(acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)[O-]

DOS

IR

Vibrations