Geometry & MOs

Info

ID:	327820
PubChem CID:	126691111
Reduced:	OSN7H19C22 (1)
Stoich.:	ABC7D19E22 (1)
Weight, g/mol:	635.943078
ΔH_f, kcal/mol:	128.76
Dipole, Da:	6.47
IP(EA), eV:	-9.27(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-[(2S)-2,3-disulfooxypropoxy]-2-[(2R)-2,3-disulfooxypropoxy]benzoate

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](CCO1)N2C(=NC3=CN=C4C=CC(=CC4=C32)C#N)CC5=CN6C(=N5)SC=N6

DOS

IR

Vibrations