Geometry & MOs

Info

ID:	166742
PubChem CID:	74727722
Reduced:	N2O5H9C13 (1)
Stoich.:	A2B5C9D13 (1)
Weight, g/mol:	447.11116
ΔH_f, kcal/mol:	-84.13
Dipole, Da:	12.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.967116
Charge, e:	-1

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CN1C(=O)C(=CC2=CC3=C(C=C2)OCO3)C(=NC1=O)[O-]

DOS

IR

Vibrations