Geometry & MOs

Info

ID:	167166
PubChem CID:	74789604
Reduced:	N3O3C31H32 (1)
Stoich.:	A3B3C31D32 (1)
Weight, g/mol:	406.2243
ΔH_f, kcal/mol:	-26.15
Dipole, Da:	4.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.519812
Charge, e:	1

Chem-info

IUPAC name:

N-[2-[1-(quinolin-8-ylmethyl)piperidin-1-ium-4-yl]pyrazol-3-yl]oxolane-3-carboxamide

Drug info:

PubChemData

Smile

COC(=O)C1CC(=O)N(C12CC[NH+](CC2)CC3=CC4=C(C=CC=N4)C=C3)CC5=CC6=CC=CC=C6C=C5

DOS

IR

Vibrations