Geometry & MOs

Info

ID:	39386
PubChem CID:	8140595
Reduced:	SN3O4C21H28 (1)
Stoich.:	AB3C4D21E28 (1)
Weight, g/mol:	338.186852
ΔH_f, kcal/mol:	-100.37
Dipole, Da:	5.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.006068
Charge, e:	1

Chem-info

IUPAC name:

[2-[[[(2R)-2-(4-cyanophenoxy)propanoyl]amino]methyl]phenyl]methyl-dimethylazanium

Drug info:

PubChemData

Smile

C[C@@H](C(=O)NCC1=CC=CC=C1C[NH+](C)C)NS(=O)(=O)C2=CC=C(C=C2)C(=O)C

DOS

IR

Vibrations