Geometry & MOs

Info

ID:	174267
PubChem CID:	75746045
Reduced:	ClSO2N3C20H23 (1)
Stoich.:	ABC2D3E20F23 (1)
Weight, g/mol:	428.164402
ΔH_f, kcal/mol:	-11.34
Dipole, Da:	15.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.766770
Charge, e:	1

Chem-info

IUPAC name:

methyl 4-[2,5-dioxo-3-[4-(2-thiophen-2-ylethyl)piperazin-4-ium-1-yl]pyrrolidin-1-yl]benzoate

Drug info:

PubChemData

Smile

C1CN(CC[NH+]1CCC2=CC=CS2)C3CC(=O)N(C3=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations