Geometry & MOs

Info

ID:	141587
PubChem CID:	52898932
Reduced:	N3O6C16H18 (1)
Stoich.:	A3B6C16D18 (1)
Weight, g/mol:	413.138699
ΔH_f, kcal/mol:	-139.08
Dipole, Da:	6.44
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.829200
Charge, e:	0

Chem-info

IUPAC name:

N-(2,4-dimethoxyphenyl)-2-[3-(4-fluoro-2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C2=C(C=C1)C=NN(C2=O)CC(=O)NCCCC(=O)[O-])OC

DOS

IR

Vibrations