Geometry & MOs

Info

ID:	39307
PubChem CID:	8140202
Reduced:	ClSN3O3C19H25 (1)
Stoich.:	ABC3D3E19F25 (1)
Weight, g/mol:	316.202502
ΔH_f, kcal/mol:	-71.93
Dipole, Da:	7.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785099
Charge, e:	1

Chem-info

IUPAC name:

[2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]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(=CC=C2)Cl

DOS

IR

Vibrations