Geometry & MOs

Info

ID:	47191
PubChem CID:	10530558
Reduced:	N3O7C29H41 (1)
Stoich.:	A3B7C29D41 (1)
Weight, g/mol:	543.146203
ΔH_f, kcal/mol:	-290.97
Dipole, Da:	1.37
IP(EA), eV:	-8.82(0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(2E)-2-[(4-chlorophenyl)methylidene]-5-oxo-4-phenylimidazol-1-yl]methyl]-5,6-diphenyl-1,2,4-triazin-3-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H](C(=O)O)NCC2=CC=C(C=C2)OCCN3CCOCC3)O

DOS

IR

Vibrations