Geometry & MOs

Info

ID:	167097
PubChem CID:	74779407
Reduced:	N2S2O4C12H15 (1)
Stoich.:	A2B2C4D12E15 (1)
Weight, g/mol:	383.154172
ΔH_f, kcal/mol:	-103.75
Dipole, Da:	6.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.852064
Charge, e:	1

Chem-info

IUPAC name:

2-[1-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]pyrrolidin-1-ium-2-yl]-1,3-thiazole

Drug info:

PubChemData

Smile

C1COCCN1C=C2C(=O)N(C(=S)S2)CCCC(=O)[O-]

DOS

IR

Vibrations