Geometry & MOs

Info

ID:	321365
PubChem CID:	126665891
Reduced:	F3O3N5C38H38 (1)
Stoich.:	A3B3C5D38E38 (1)
Weight, g/mol:	425.114234
ΔH_f, kcal/mol:	-156.93
Dipole, Da:	4.99
IP(EA), eV:	-8.98(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[2-(4-chlorophenyl)ethyl]-7-(2,5-dimethoxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(CC1CC1)C(C2=CC(=CC=C2)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)C5=CC=CC6=CC=CC=C65

DOS

IR

Vibrations