Geometry & MOs

Info

ID:	393271
PubChem CID:	135019916
Reduced:	SSeN3O4C30H40 (1)
Stoich.:	ABC3D4E30F40 (1)
Weight, g/mol:	400.122356
ΔH_f, kcal/mol:	-129.41
Dipole, Da:	3.04
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.836808
Charge, e:	0

Chem-info

IUPAC name:

methyl (2S)-1-[(Z)-C-(4-chlorobutyl)-N-(4-methylphenyl)sulfonylcarbonimidoyl]pyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CCC(C)[C@@H](CSC(=NC[C@H](C)NC(=O)OC(C)(C)C)[Se])NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13

DOS

IR

Vibrations