Geometry & MOs

Info

ID:	140570
PubChem CID:	52720608
Reduced:	SO3N5C23H38 (1)
Stoich.:	AB3C5D23E38 (1)
Weight, g/mol:	404.21048
ΔH_f, kcal/mol:	-84.24
Dipole, Da:	3.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753661
Charge, e:	1

Chem-info

IUPAC name:

[(1R,3S)-1-[[3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoylamino]methyl]-3-methylcyclohexyl]-dimethylazanium

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@](C1)(CNC(=O)CCC2=NC3=C(N2C)C=CC(=C3)S(=O)(=O)N(C)C)[NH+](C)C

DOS

IR

Vibrations