Geometry & MOs

Info

ID:	166363
PubChem CID:	74677883
Reduced:	SN3O5C26H34 (1)
Stoich.:	AB3C5D26E34 (1)
Weight, g/mol:	398.207981
ΔH_f, kcal/mol:	-138.28
Dipole, Da:	3.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753214
Charge, e:	1

Chem-info

IUPAC name:

N-[2-methyl-5-[4-(oxolan-2-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]furan-2-carboxamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C(=O)N2CC[NH+](CC2)CC3CCCO3)S(=O)(=O)N4CCCC5=CC=CC=C54

DOS

IR

Vibrations