Geometry & MOs

Info

ID:	133422
PubChem CID:	51525019
Reduced:	N2S2O4C11H11 (1)
Stoich.:	A2B2C4D11E11 (1)
Weight, g/mol:	398.201457
ΔH_f, kcal/mol:	-106.07
Dipole, Da:	3.94
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772047
Charge, e:	1

Chem-info

IUPAC name:

4-[2-[3-(2-thiophen-2-ylethyl)-4,10-dihydro-2H-[1,3,5]triazino[1,2-a]benzimidazol-1-ium-1-yl]ethyl]morpholine

Drug info:

PubChemData

Smile

CCOC(=O)[C@H](C)SC1=NC2=C(S1)C(=O)C=C(N2)[O-]

DOS

IR

Vibrations