Geometry & MOs

Info

ID:	153180
PubChem CID:	56312332
Reduced:	SO3N4C24H28 (1)
Stoich.:	AB3C4D24E28 (1)
Weight, g/mol:	430.167477
ΔH_f, kcal/mol:	-52.08
Dipole, Da:	8.28
IP(EA), eV:	-8.44(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[3-[(3-carbamoylthiophen-2-yl)amino]-3-oxopropyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1CCC(=O)NC2=C(C3=C(S2)CCC3)C#N)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations