Geometry & MOs

Info

ID:	136084
PubChem CID:	51975324
Reduced:	NO3C18H32 (1)
Stoich.:	AB3C18D32 (1)
Weight, g/mol:	336.253869
ΔH_f, kcal/mol:	-122.37
Dipole, Da:	2.62
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755140
Charge, e:	1

Chem-info

IUPAC name:

(2R)-1-(azepan-1-ium-1-yl)-3-[2-(4-propan-2-ylphenoxy)ethoxy]propan-2-ol

Drug info:

PubChemData

Smile

CC(C)C1=CC=C(C=C1)OCCOC[C@@H](C[NH2+]C(C)(C)C)O

DOS

IR

Vibrations