Geometry & MOs

Info

ID:	145030
PubChem CID:	53450582
Reduced:	NOC27H42 (1)
Stoich.:	ABC27D42 (1)
Weight, g/mol:	390.148752
ΔH_f, kcal/mol:	-51.18
Dipole, Da:	2.69
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754360
Charge, e:	1

Chem-info

IUPAC name:

ethyl 2-[4-benzylidene-1-(morpholin-4-ium-4-ylmethyl)-5-oxoimidazol-2-yl]sulfanylacetate

Drug info:

PubChemData

Smile

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)[NH2+]C1

DOS

IR

Vibrations