Geometry & MOs

Info

ID:

166850

PubChem CID:

74743975

Reduced:

N2O6C29H29 (1)

Stoich.:

A2B6C29D29 (1)

Weight, g/mol:

463.119138

ΔHf, kcal/mol:

-136.31

Dipole, Da:

6.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.825770

Charge, e:

 1

Chem-info

IUPAC name:

2-[2-(3,4-dichlorophenyl)-3-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-dimethylazanium

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)C2C(=C(C3=CC(=C(C=C3)OC(C)C)C)[O-])C(=O)C(=O)N2CC4=CN=CC=C4)O

DOS

IR

Vibrations