Geometry & MOs

Info

ID:	84661
PubChem CID:	49869196
Reduced:	ClFON5H19C20 (1)
Stoich.:	ABCD5E19F20 (1)
Weight, g/mol:	438.166746
ΔH_f, kcal/mol:	7.43
Dipole, Da:	4.24
IP(EA), eV:	-8.9(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)-4-[5-(trifluoromethyl)pyridin-2-yl]pyridin-2-one

Drug info:

PubChemData

Smile

C1CC12CN(CCN2C(=O)CC3=CC=C(C=C3)F)C4=NC=NC5=C4C(=CN5)Cl

DOS

IR

Vibrations