Geometry & MOs

Info

ID:	133972
PubChem CID:	51621128
Reduced:	SO3N4C14H23 (1)
Stoich.:	AB3C4D14E23 (1)
Weight, g/mol:	463.270916
ΔH_f, kcal/mol:	-50.31
Dipole, Da:	7.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752065
Charge, e:	1

Chem-info

IUPAC name:

N-cyclopentyl-2-[[2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]acetyl]amino]benzamide

Drug info:

PubChemData

Smile

C[NH+]1CCN(CC1)CCC(=O)NNS(=O)(=O)C2=CC=CC=C2

DOS

IR

Vibrations