Geometry & MOs

Info

ID:	152968
PubChem CID:	56312071
Reduced:	SN3O4C18H21 (1)
Stoich.:	AB3C4D18E21 (1)
Weight, g/mol:	436.247441
ΔH_f, kcal/mol:	-38.48
Dipole, Da:	5.64
IP(EA), eV:	-8.6(-1.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CC2=CSC(=C2)[N+](=O)[O-])C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations