Geometry & MOs

Info

ID:	179534
PubChem CID:	76495112
Reduced:	O5C23H30 (1)
Stoich.:	A5B23C30 (1)
Weight, g/mol:	461.138247
ΔH_f, kcal/mol:	-161.18
Dipole, Da:	8.26
IP(EA), eV:	-9.56(0.19)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

4-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-1-[(4-nitrophenyl)methoxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC(CCC2C(C3C4C(C2O3)O4)CC=CCCCC(=O)O)O

DOS

IR

Vibrations