Geometry & MOs

Info

ID:	137263
PubChem CID:	52179620
Reduced:	ClN2O3C21H26 (1)
Stoich.:	AB2C3D21E26 (1)
Weight, g/mol:	359.179324
ΔH_f, kcal/mol:	-84.67
Dipole, Da:	4.48
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.101629
Charge, e:	1

Chem-info

IUPAC name:

[(1R)-1-(3-methoxyphenyl)-2-[[(2R)-2-phenylsulfanylpropanoyl]amino]ethyl]-dimethylazanium

Drug info:

PubChemData

Smile

C[NH+](C)[C@@H](CNC(=O)CCC(=O)C1=CC=C(C=C1)Cl)C2=CC(=CC=C2)OC

DOS

IR

Vibrations