Geometry & MOs

Info

ID:	161080
PubChem CID:	57390697
Reduced:	ON5C20H21 (1)
Stoich.:	AB5C20D21 (1)
Weight, g/mol:	501.227298
ΔH_f, kcal/mol:	33.04
Dipole, Da:	4.35
IP(EA), eV:	-8.65(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[[2-tert-butyl-5-(4,4,4-trifluorobutylsulfonyl)benzimidazol-1-yl]methyl]piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

C1CCC(CC1)CN2C3=NC(=CN=C3NC2=O)C4=CC5=C(C=C4)C=CN5

DOS

IR

Vibrations