Geometry & MOs

Info

ID:	122280
PubChem CID:	50801055
Reduced:	ClOS2N3C21H22 (1)
Stoich.:	ABC2D3E21F22 (1)
Weight, g/mol:	465.27399
ΔH_f, kcal/mol:	30.96
Dipole, Da:	3.89
IP(EA), eV:	-9.24(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[C-[4-[2-(tert-butylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid

Drug info:

PubChemData

Smile

C1CCC2(CC1)N=C(C(=N2)SCC(=O)NCC3=CC=CC=C3Cl)C4=CC=CS4

DOS

IR

Vibrations