Geometry & MOs

Info

ID:	84662
PubChem CID:	49869209
Reduced:	OF3N4H21C24 (1)
Stoich.:	AB3C4D21E24 (1)
Weight, g/mol:	439.161995
ΔH_f, kcal/mol:	-114.23
Dipole, Da:	3.69
IP(EA), eV:	-8.3(-1.32)
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-[2-(trifluoromethyl)pyrimidin-5-yl]pyridin-2-one

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations