Geometry & MOs

Info

ID:	141410
PubChem CID:	52874686
Reduced:	ClN2O2C23H25 (1)
Stoich.:	AB2C2D23E25 (1)
Weight, g/mol:	432.24178
ΔH_f, kcal/mol:	-73.05
Dipole, Da:	5.11
IP(EA), eV:	-8.54(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(2R,3aS,7aS)-1-(3-chlorobenzoyl)-N-(1-propylpiperidin-1-ium-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2C(=O)C4=CC(=CC=C4)Cl

DOS

IR

Vibrations