Geometry & MOs

Info

ID:	145033
PubChem CID:	53451470
Reduced:	FNO2C18H21 (1)
Stoich.:	ABC2D18E21 (1)
Weight, g/mol:	439.274939
ΔH_f, kcal/mol:	-81.02
Dipole, Da:	3.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.211946
Charge, e:	1

Chem-info

IUPAC name:

1-(azepan-1-ium-1-yl)-3-(5-methyl-2,3-diphenylindol-1-yl)propan-2-ol

Drug info:

PubChemData

Smile

C1COC2=C(O1)C=CC(=C2)C(CCCC3=CC=C(C=C3)F)[NH3+]

DOS

IR

Vibrations