Geometry & MOs

Info

ID:	132760
PubChem CID:	51414930
Reduced:	BrON3H13C18 (1)
Stoich.:	ABC3D13E18 (1)
Weight, g/mol:	247.144653
ΔH_f, kcal/mol:	54.52
Dipole, Da:	4.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.432051
Charge, e:	1

Chem-info

IUPAC name:

(2R)-1-(2,6-dimethylphenoxy)-3-(1H-imidazol-3-ium-3-yl)propan-2-ol

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C3=CC(=NC(=C3C(=[NH2+])O2)N)C4=CC=C(C=C4)Br

DOS

IR

Vibrations