Geometry & MOs

Info

ID:	234498
PubChem CID:	92298558
Reduced:	NSO7C13H17 (1)
Stoich.:	ABC7D13E17 (1)
Weight, g/mol:	331.072573
ΔH_f, kcal/mol:	-210.67
Dipole, Da:	7.24
IP(EA), eV:	-9.47(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(4-nitrophenyl)methylsulfanyl]oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CS[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)CO)O)O)O)[N+](=O)[O-]

DOS

IR

Vibrations