Geometry & MOs

Info

ID:	71530
PubChem CID:	48415005
Reduced:	SN3O3C21H29 (1)
Stoich.:	AB3C3D21E29 (1)
Weight, g/mol:	355.225977
ΔH_f, kcal/mol:	-55.93
Dipole, Da:	2.83
IP(EA), eV:	-8.58(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-but-3-ynylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C(=O)NC(CCSC)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations