Geometry & MOs

Info

ID:	71468
PubChem CID:	48414924
Reduced:	SO2N3C20H23 (1)
Stoich.:	AB2C3D20E23 (1)
Weight, g/mol:	419.220892
ΔH_f, kcal/mol:	47.93
Dipole, Da:	3.52
IP(EA), eV:	-8.85(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl N-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1=NOC(=C1)CSC2=CC=CC=C2C(=O)N3CCN(CC3)CCC#C

DOS

IR

Vibrations