Geometry & MOs

Info

ID:	166730
PubChem CID:	74726039
Reduced:	BrN2O4H18C24 (1)
Stoich.:	AB2C4D18E24 (1)
Weight, g/mol:	481.072187
ΔH_f, kcal/mol:	-18.68
Dipole, Da:	5.97
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769249
Charge, e:	-1

Chem-info

IUPAC name:

[2-(2,4-dichlorophenyl)-4,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]-(4-methoxy-3-methylphenyl)methanolate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=C(C=C4)Br)[O-]

DOS

IR

Vibrations