Geometry & MOs

Info

ID:	221738
PubChem CID:	85286093
Reduced:	ClS4O5N7C21H22 (1)
Stoich.:	AB4C5D7E21F22 (1)
Weight, g/mol:	615.01987
ΔH_f, kcal/mol:	-47.85
Dipole, Da:	9.85
IP(EA), eV:	-8.77(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl 2-(4-bromobenzoyl)-1-[2-(1,4-dimethoxy-1,4-dioxobut-2-en-2-yl)sulfanylphenyl]pyrrole-3,4-dicarboxylate

Drug info:

PubChemData

Smile

CC(CSCC1=C(C=CN=C1)SC2=C(N3C(C(C3=O)NC(=O)C(=NO)C4=C(SC(=N4)N)Cl)SC2)C(=O)O)N

DOS

IR

Vibrations