Geometry & MOs

Info

ID:	420179
PubChem CID:	135111685
Reduced:	NO6C16H19 (1)
Stoich.:	AB6C16D19 (1)
Weight, g/mol:	339.180758
ΔH_f, kcal/mol:	-200.77
Dipole, Da:	5.39
IP(EA), eV:	-9.02(-0.36)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide

Drug info:

PubChemData

Smile

COC1=C(C(=CC=C1)OC)CN2C[C@]3(C[C@]3(C2)C(=O)O)C(=O)O

DOS

IR

Vibrations