Geometry & MOs

Info

ID:	157640
PubChem CID:	56436215
Reduced:	ON3S3C18H21 (1)
Stoich.:	AB3C3D18E21 (1)
Weight, g/mol:	460.283826
ΔH_f, kcal/mol:	43.7
Dipole, Da:	5.06
IP(EA), eV:	-8.69(-1.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[[6-(azepan-1-yl)pyridin-3-yl]methyl]-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

Drug info:

PubChemData

Smile

CCN(CC)C(CNC(=O)C1=CN=C(S1)C2=CC=CS2)C3=CSC=C3

DOS

IR

Vibrations