Geometry & MOs

Info

ID:	137640
PubChem CID:	52238256
Reduced:	N3O4C20H24 (1)
Stoich.:	A3B4C20D24 (1)
Weight, g/mol:	390.158444
ΔH_f, kcal/mol:	-97.2
Dipole, Da:	5.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.922533
Charge, e:	1

Chem-info

IUPAC name:

(2R)-1-[(1S)-1-(4-chlorophenyl)ethoxy]-3-[2-(2-hydroxyethylamino)-3H-benzimidazol-1-ium-1-yl]propan-2-ol

Drug info:

PubChemData

Smile

CC(=O)C1=CC(=CC=C1)OC[C@H](C[N+]2=C(NC3=CC=CC=C32)NCCO)O

DOS

IR

Vibrations