Geometry & MOs

Info

ID:	153076
PubChem CID:	56312204
Reduced:	SN3O3C23H29 (1)
Stoich.:	AB3C3D23E29 (1)
Weight, g/mol:	413.177313
ΔH_f, kcal/mol:	-87.92
Dipole, Da:	6.04
IP(EA), eV:	-8.48(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[3-methyl-4-[2-(4-methylsulfanylanilino)-2-oxoethyl]piperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CCC(=O)NC2=CC=CC=C2SC)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations