Geometry & MOs

Info

ID:	166734
PubChem CID:	74727359
Reduced:	N2O6H25C27 (1)
Stoich.:	A2B6C25D27 (1)
Weight, g/mol:	461.12681
ΔH_f, kcal/mol:	-114.76
Dipole, Da:	10.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.767827
Charge, e:	-1

Chem-info

IUPAC name:

(4-chlorophenyl)-[4,5-dioxo-2-(3-propoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidin-3-ylidene]methanolate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C(=C2C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=C(C=C(C=C4)OC)OC)[O-])OC

DOS

IR

Vibrations