Geometry & MOs

Info

ID:	35656
PubChem CID:	7980154
Reduced:	N3O5C21H34 (1)
Stoich.:	A3B5C21D34 (1)
Weight, g/mol:	387.193334
ΔH_f, kcal/mol:	-157.71
Dipole, Da:	1.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.827412
Charge, e:	1

Chem-info

IUPAC name:

2-amino-4-[(1R)-1-cyano-2-(3-methoxyphenyl)ethyl]-6-piperidin-1-ylpyridin-1-ium-3,5-dicarbonitrile

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)CN(CCC[NH+]2CCOCC2)C(=O)N3CCOCC3)OC

DOS

IR

Vibrations