Geometry & MOs

Info

ID:	134531
PubChem CID:	51711670
Reduced:	FO3N4C24H28 (1)
Stoich.:	AB3C4D24E28 (1)
Weight, g/mol:	295.262363
ΔH_f, kcal/mol:	-69.59
Dipole, Da:	3.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.771054
Charge, e:	2

Chem-info

IUPAC name:

(2R,3aS,7aS)-N-(1-ethylpiperidin-1-ium-4-yl)-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=C2N(C[NH+](CN2C1=O)CCC3=CC(=C(C=C3)OC)OC)C4=CC=C(C=C4)F)C

DOS

IR

Vibrations