Geometry & MOs

Info

ID:	43146
PubChem CID:	10318916
Reduced:	SN2O8C16H22 (1)
Stoich.:	AB2C8D16E22 (1)
Weight, g/mol:	402.122498
ΔH_f, kcal/mol:	-283.38
Dipole, Da:	6.4
IP(EA), eV:	-9.57(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(3-methylbutyl)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one

Drug info:

PubChemData

Smile

CC1(O[C@H]2CN([C@H]([C@@H]([C@@H]2O1)O)C(=O)NO)S(=O)(=O)C3=CC=C(C=C3)OC)C

DOS

IR

Vibrations