Geometry & MOs

Info

ID:	48507
PubChem CID:	10852013
Reduced:	N2C11H17 (1)
Stoich.:	A2B11C17 (1)
Weight, g/mol:	304.051778
ΔH_f, kcal/mol:	37.15
Dipole, Da:	3.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.957714
Charge, e:	0

Chem-info

IUPAC name:

ethyl 10,10-dioxopyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate

Drug info:

PubChemData

Smile

CC[N+]1=CC=CC=C1/C=C/N(C)C

DOS

IR

Vibrations