Geometry & MOs

Info

ID:	136962
PubChem CID:	52130649
Reduced:	ClN2O3C22H25 (1)
Stoich.:	AB2C3D22E25 (1)
Weight, g/mol:	385.249118
ΔH_f, kcal/mol:	-65.35
Dipole, Da:	2.16
IP(EA), eV:	-8.75(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[4-[2-(azepan-1-ium-1-yl)ethyl]piperidin-1-yl]-(5-methoxy-1-benzofuran-2-yl)methanone

Drug info:

PubChemData

Smile

CCN(CC)[C@@H](CNC(=O)C1=CC2=C(O1)C=CC(=C2)OC)C3=CC=C(C=C3)Cl

DOS

IR

Vibrations