Geometry & MOs

Info

ID:	174684
PubChem CID:	75806459
Reduced:	SO4N5H16C17 (1)
Stoich.:	AB4C5D16E17 (1)
Weight, g/mol:	334.200491
ΔH_f, kcal/mol:	-58.12
Dipole, Da:	6.8
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.902744
Charge, e:	2

Chem-info

IUPAC name:

[1-(furan-2-yl)-2-[[2-hydroxy-4-(4-methylpiperazin-1-ium-1-ylidene)-3-oxocyclobuten-1-yl]amino]ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

C1CC(OC1)C2=NN=C(S2)N=C(CC3C(=O)NC4=CC=CC=C4C(=O)N3)[O-]

DOS

IR

Vibrations