Geometry & MOs

Info

ID:	173814
PubChem CID:	75686660
Reduced:	SN6C26H37 (1)
Stoich.:	AB6C26D37 (1)
Weight, g/mol:	457.190952
ΔH_f, kcal/mol:	61.85
Dipole, Da:	3.22
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754205
Charge, e:	1

Chem-info

IUPAC name:

2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

Drug info:

PubChemData

Smile

CC1CCN(CC1)CC2=NC(=C3C(=C(SC3=N2)C)C)NC(C4NCC[NH+]4C)C5=CC=CC=C5

DOS

IR

Vibrations