Geometry & MOs

Info

ID:	149249
PubChem CID:	53788921
Reduced:	NI3O4C19H23 (1)
Stoich.:	AB3C4D19E23 (1)
Weight, g/mol:	455.05936
ΔH_f, kcal/mol:	-118.23
Dipole, Da:	7.57
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.981197
Charge, e:	0

Chem-info

IUPAC name:

(2R)-3-[4-(4-hydroxyphenoxy)phenyl]-2-iodo-2-(2-methylpropylamino)propanoic acid

Drug info:

PubChemData

Smile

CC(C)C[NH2+][C@@](CC1=CC=C(C=C1)OC2=CC=C(C=C2)O)(C(=O)O)I.[I-].[I-]

DOS

IR

Vibrations