Geometry & MOs

Info

ID:	152766
PubChem CID:	56311832
Reduced:	SO3N4C21H24 (1)
Stoich.:	AB3C4D21E24 (1)
Weight, g/mol:	456.183127
ΔH_f, kcal/mol:	-21.93
Dipole, Da:	7.65
IP(EA), eV:	-8.46(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C2=NN=C(O2)C3=CC=CS3)C4=CC=C(C=C4)C(=O)OC

DOS

IR

Vibrations