Geometry & MOs

Info

ID:	37024
PubChem CID:	8016233
Reduced:	O4N5H20C21 (1)
Stoich.:	A4B5C20D21 (1)
Weight, g/mol:	348.171202
ΔH_f, kcal/mol:	-64.81
Dipole, Da:	5.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.761063
Charge, e:	1

Chem-info

IUPAC name:

N-(4-methylphenyl)-2-[(4R)-5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-3-ium-4-yl]acetamide

Drug info:

PubChemData

Smile

C1CN(C2=NC3=CC=CC=C3N21)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)[O-]

DOS

IR

Vibrations