Geometry & MOs

Info

ID:	165276
PubChem CID:	74524895
Reduced:	ClO2S2N4H20C23 (1)
Stoich.:	AB2C2D4E20F23 (1)
Weight, g/mol:	483.20055
ΔH_f, kcal/mol:	45.14
Dipole, Da:	4.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.063783
Charge, e:	0

Chem-info

IUPAC name:

[1-[2-(diethylazaniumyl)ethyl]-2-(3-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(3,4-dimethoxyphenyl)methanolate

Drug info:

PubChemData

Smile

C1CCN(C1)C2=C(C(=O)[NH+]3C=CC=CC3=N2)C=C4C(=O)N(C(=S)S4)CC5=CC=CC=C5Cl

DOS

IR

Vibrations