Geometry & MOs

Info

ID:	167353
PubChem CID:	74813396
Reduced:	NSO6C23H24 (1)
Stoich.:	ABC6D23E24 (1)
Weight, g/mol:	355.213401
ΔH_f, kcal/mol:	-144.4
Dipole, Da:	4.19
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753867
Charge, e:	1

Chem-info

IUPAC name:

N-(2-cyanophenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-ium-1-yl]propanamide

Drug info:

PubChemData

Smile

CC1=C2C(=CC3=C1OC(=CC4=CC=C(C=C4)OC)C3=O)C[NH+](CO2)C5CCS(=O)(=O)C5

DOS

IR

Vibrations