Geometry & MOs

Info

ID:	149737
PubChem CID:	53789412
Reduced:	NSF3O8C22H24 (1)
Stoich.:	ABC3D8E22F24 (1)
Weight, g/mol:	588.165369
ΔH_f, kcal/mol:	-424.02
Dipole, Da:	3.62
IP(EA), eV:	-9.51(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[4,7-bis(benzylsulfanyl)-2-methylimidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@@H](OC(O1)(C)C)[C@@H](CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)OC(F)(F)F)N(C=O)O

DOS

IR

Vibrations