Geometry & MOs

Info

ID:	126540
PubChem CID:	50967586
Reduced:	ON5C17H17 (1)
Stoich.:	AB5C17D17 (1)
Weight, g/mol:	352.201159
ΔH_f, kcal/mol:	67.57
Dipole, Da:	3.86
IP(EA), eV:	-8.78(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(benzimidazol-1-yl)-1-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

COC1=CC=CC=C1C2=NC=C(C=N2)C3C4=C(CCN3)NC=N4

DOS

IR

Vibrations