Geometry & MOs

Info

ID:	232240
PubChem CID:	87575799
Reduced:	NSCl3C9H12 (1)
Stoich.:	ABC3D9E12 (1)
Weight, g/mol:	494.01586
ΔH_f, kcal/mol:	6.04
Dipole, Da:	4.28
IP(EA), eV:	-9.36(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[3-[4-bromo-2-[[4-(4-chlorophenyl)-2-oxopyrrol-1-ium-1-yl]methyl]phenyl]phenyl]acetic acid

Drug info:

PubChemData

Smile

C1C=CCC2C1CN(C2)SC(Cl)(Cl)Cl

DOS

IR

Vibrations