Geometry & MOs

Info

ID:	195594
PubChem CID:	78707671
Reduced:	SN3O3C19H24 (1)
Stoich.:	AB3C3D19E24 (1)
Weight, g/mol:	353.161366
ΔH_f, kcal/mol:	-46.42
Dipole, Da:	0.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755188
Charge, e:	1

Chem-info

IUPAC name:

N-(4-cyanophenyl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC=CC=C1SC)[NH+]2CCN(CC2)C(=O)C3=CC=CO3

DOS

IR

Vibrations