Geometry & MOs

Info

ID:	84695
PubChem CID:	49869341
Reduced:	ClNPSF3O5C20H22 (1)
Stoich.:	ABCDE3F5G20H22 (1)
Weight, g/mol:	439.161995
ΔH_f, kcal/mol:	-410.06
Dipole, Da:	3.73
IP(EA), eV:	-9.14(-0.93)
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-[6-(trifluoromethyl)pyridazin-3-yl]pyridin-2-one

Drug info:

PubChemData

Smile

C=CCC(CCC1=C(C=C(C=C1)SC2=C(C=CC(=C2)C(F)(F)F)O)Cl)(COP(=O)(O)O)N

DOS

IR

Vibrations