Geometry & MOs

Info

ID:	49268
PubChem CID:	11532466
Reduced:	BrO2N3C21H43 (1)
Stoich.:	AB2C3D21E43 (1)
Weight, g/mol:	451.210721
ΔH_f, kcal/mol:	-131.8
Dipole, Da:	12.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756759
Charge, e:	0

Chem-info

IUPAC name:

3-(3,4-dimethoxyphenyl)-5,5-dimethyl-1-[4-(morpholine-4-carbonyl)phenyl]-4H-pyridazin-6-one

Drug info:

PubChemData

Smile

CC[N+](CC)(CC)CCCCCC(=O)NC1CC(N(C(C1)(C)C)[O])(C)C.[Br-]

DOS

IR

Vibrations