Geometry & MOs

Info

ID:	133885
PubChem CID:	51608469
Reduced:	N3O5C21H23 (1)
Stoich.:	A3B5C21D23 (1)
Weight, g/mol:	390.159986
ΔH_f, kcal/mol:	-179.75
Dipole, Da:	1.71
IP(EA), eV:	-9.3(-0.62)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(5E)-1-(4-methoxyphenyl)-5-[(2-piperazin-4-ium-1-ylethylamino)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

Drug info:

PubChemData

Smile

C1CCC(C1)N2C(=O)[C@H]3[C@@H](N[C@@]4([C@H]3C2=O)C5=CC=CC=C5NC4=O)CCC(=O)O

DOS

IR

Vibrations