Geometry & MOs

Info

ID:	315098
PubChem CID:	126624425
Reduced:	NO2C13H17 (1)
Stoich.:	AB2C13D17 (1)
Weight, g/mol:	648.181389
ΔH_f, kcal/mol:	-49.78
Dipole, Da:	1.81
IP(EA), eV:	-9.68(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-(3-fluorophenyl)triazol-1-yl]-2-[(3S)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)oxane-3,5-diol

Drug info:

PubChemData

Smile

CC1=CC(N(C1=O)CC2CC3CC2C=C3)O

DOS

IR

Vibrations