Geometry & MOs

Info

ID:	152658
PubChem CID:	56311685
Reduced:	ClN2S2O3C13H21 (1)
Stoich.:	AB2C2D3E13F21 (1)
Weight, g/mol:	450.263091
ΔH_f, kcal/mol:	-90.11
Dipole, Da:	6.14
IP(EA), eV:	-9.05(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[2-oxo-2-[(1-phenylpyrrolidin-3-yl)methylamino]ethyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

COCCCN1CCCN(CC1)S(=O)(=O)C2=CC=C(S2)Cl

DOS

IR

Vibrations