Geometry & MOs

Info

ID:	179238
PubChem CID:	76455147
Reduced:	OF2N5H21C23 (1)
Stoich.:	AB2C5D21E23 (1)
Weight, g/mol:	487.18344
ΔH_f, kcal/mol:	1.2
Dipole, Da:	2.29
IP(EA), eV:	-8.67(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl)ethyl azepane-2-carboxylate

Drug info:

PubChemData

Smile

CC(C1=CC=C(C=C1)C=CC2=NC=CN2)C(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

DOS

IR

Vibrations