Geometry & MOs

Info

ID:	321451
PubChem CID:	126666062
Reduced:	ClF3N4H27C28 (1)
Stoich.:	AB3C4D27E28 (1)
Weight, g/mol:	459.140591
ΔH_f, kcal/mol:	4.88
Dipole, Da:	6.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.842051
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC1CNC(C2=CC(=CC=C2)[N+]3(C=CC(=N3)C(F)(F)F)C4=CC=CC(=C4)CN)C5=CC=CC=C5Cl

DOS

IR

Vibrations