Geometry & MOs

Info

ID:	168450
PubChem CID:	74969349
Reduced:	BrN2C16H17 (1)
Stoich.:	AB2C16D17 (1)
Weight, g/mol:	381.013046
ΔH_f, kcal/mol:	66.04
Dipole, Da:	2.25
IP(EA), eV:	-9.19(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

sodium;3-(acetyloxymethyl)-7-(2-methoxy-2-oxoethylidene)-5,5,8-trioxo-5lambda6-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CCNCC=C(C1=CC=C(C=C1)Br)C2=CN=CC=C2

DOS

IR

Vibrations