Geometry & MOs

Info

ID:	84696
PubChem CID:	49869347
Reduced:	OF3N5H20C23 (1)
Stoich.:	AB3C5D20E23 (1)
Weight, g/mol:	413.210327
ΔH_f, kcal/mol:	-89.18
Dipole, Da:	4.87
IP(EA), eV:	-8.36(-1.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,6-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-8-yl)-4-phenylmethoxypyridin-2-one

Drug info:

PubChemData

Smile

CN1C2=C(CNCCC2)C3=C1C=C(C=C3)N4C=CC(=CC4=O)C5=NN=C(C=C5)C(F)(F)F

DOS

IR

Vibrations