Geometry & MOs

Info

ID:	136171
PubChem CID:	51990867
Reduced:	NOCl2C26H32 (1)
Stoich.:	ABC2D26E32 (1)
Weight, g/mol:	320.141732
ΔH_f, kcal/mol:	-47.16
Dipole, Da:	2.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.159520
Charge, e:	1

Chem-info

IUPAC name:

[2-[(3-chlorophenyl)methoxy]phenyl]methyl-(1-hydroxy-2-methylpropan-2-yl)azanium

Drug info:

PubChemData

Smile

C[C@@]12CC3C[C@@](C1)(CC(C3)(C2)[NH2+]CC4=CC=CC=C4OCC5=CC(=C(C=C5)Cl)Cl)C

DOS

IR

Vibrations