Geometry & MOs

Info

ID:	166848
PubChem CID:	74743605
Reduced:	BrN2O3C25H28 (1)
Stoich.:	AB2C3D25E28 (1)
Weight, g/mol:	445.078424
ΔH_f, kcal/mol:	-35.74
Dipole, Da:	6.26
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.806231
Charge, e:	-1

Chem-info

IUPAC name:

(4-nitrophenyl)-[2-(4-nitrophenyl)-4,5-dioxo-1-pyridin-2-ylpyrrolidin-3-ylidene]methanolate

Drug info:

PubChemData

Smile

CC[NH+](CC)CCN1C(C(=C(C1=O)O)C(=O)C=CC2=CC=CC=C2)C3=CC=C(C=C3)Br

DOS

IR

Vibrations