Geometry & MOs

Info

ID:	174236
PubChem CID:	75743978
Reduced:	N3C11H18 (1)
Stoich.:	A3B11C18 (1)
Weight, g/mol:	385.176347
ΔH_f, kcal/mol:	58.04
Dipole, Da:	5.09
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753187
Charge, e:	1

Chem-info

IUPAC name:

6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-2-[(5-methylfuran-2-yl)methylidene]-1-benzofuran-3-one

Drug info:

PubChemData

Smile

CC(C1=CC=NC=C1)N2CC[NH2+]CC2

DOS

IR

Vibrations