Geometry & MOs

Info

ID:	299786
PubChem CID:	117695403
Reduced:	SF6O16H32C34 (1)
Stoich.:	AB6C16D32E34 (1)
Weight, g/mol:	466.169112
ΔH_f, kcal/mol:	-923.42
Dipole, Da:	5.58
IP(EA), eV:	-9.48(-2.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3,4-dibutoxypyridazine

Drug info:

Smile

C1=CC2=C(C=C1OC(F)(F)F)C=C(C(=O)O2)COC3[C@@H]([C@@H](OC([C@@H]3O)CO)S[C@H]4[C@@H](C([C@H](C(O4)CO)O)OCC5=CC6=C(C=CC(=C6)OC(F)(F)F)OC5=O)O)O

DOS

IR

Vibrations