Geometry & MOs

Info

ID:	166768
PubChem CID:	74731817
Reduced:	SN2O5H21C27 (1)
Stoich.:	AB2C5D21E27 (1)
Weight, g/mol:	458.098825
ΔH_f, kcal/mol:	-45.08
Dipole, Da:	5.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784138
Charge, e:	-1

Chem-info

IUPAC name:

[1-benzyl-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-nitrophenyl)methanolate

Drug info:

PubChemData

Smile

CC1=CC2=C(C=C1)N=C(S2)N3C(C(=C(C4=CC=CC=C4)[O-])C(=O)C3=O)C5=CC(=C(C=C5)OC)OC

DOS

IR

Vibrations