Geometry & MOs

Info

ID:	167060
PubChem CID:	74775086
Reduced:	O2N3C17H24 (1)
Stoich.:	A2B3C17D24 (1)
Weight, g/mol:	387.239616
ΔH_f, kcal/mol:	-11.6
Dipole, Da:	4.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780276
Charge, e:	1

Chem-info

IUPAC name:

N-[2-[1-[[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperidin-1-ium-2-yl]ethyl]acetamide

Drug info:

PubChemData

Smile

CN1C=CN=C1C[NH+]2CCOC(C2)CC3=CC(=CC=C3)OC

DOS

IR

Vibrations