Geometry & MOs

Info

ID:	427978
PubChem CID:	135165619
Reduced:	NSO3C24H29 (1)
Stoich.:	ABC3D24E29 (1)
Weight, g/mol:	397.146013
ΔH_f, kcal/mol:	-94.06
Dipole, Da:	4.48
IP(EA), eV:	-8.16(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,4S,5S)-5-[(1S)-1-azidoethyl]-4-methyl-2-(4-methylphenyl)sulfanyloxolan-3-yl] benzoate

Drug info:

PubChemData

Smile

C[C@H]1[C@H](O[C@H](C1OC(=O)C2=CC=CC=C2)SC3=CC=C(C=C3)C)[C@H](C)NC(=C)C

DOS

IR

Vibrations