Geometry & MOs

Info

ID:	355429
PubChem CID:	127288492
Reduced:	ON5C18H19 (1)
Stoich.:	AB5C18D19 (1)
Weight, g/mol:	316.189926
ΔH_f, kcal/mol:	46.97
Dipole, Da:	7.52
IP(EA), eV:	-9.48(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-(1,2,4-triazol-1-yl)piperidine-1-carbonyl]bicyclo[3.3.1]nonan-9-one

Drug info:

PubChemData

Smile

C1CC(CN(C1)C(=O)CC2=CC=CC3=C2N=CC=C3)N4C=NC=N4

DOS

IR

Vibrations