Geometry & MOs

Info

ID:	136179
PubChem CID:	51992314
Reduced:	ClON2H26C28 (1)
Stoich.:	ABC2D26E28 (1)
Weight, g/mol:	429.197831
ΔH_f, kcal/mol:	66.95
Dipole, Da:	8.34
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.208543
Charge, e:	1

Chem-info

IUPAC name:

(4-fluorophenyl)methyl-[[2-[2-(4-methylanilino)-2-oxoethoxy]naphthalen-1-yl]methyl]azanium

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=C2C[NH2+]CCC3=CNC4=CC=CC=C43)OCC5=CC(=CC=C5)Cl

DOS

IR

Vibrations