Geometry & MOs

Info

ID:	147631
PubChem CID:	53787287
Reduced:	NO4C22H31 (1)
Stoich.:	AB4C22D31 (1)
Weight, g/mol:	390.083197
ΔH_f, kcal/mol:	-13.18
Dipole, Da:	8.14
IP(EA), eV:	-5.61(-3.54)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

S-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanethioate

Drug info:

PubChemData

Smile

CC(=CCC[C@H](C=C[C@@H]1[C@@H](CC(=O)[C@@H]1CC=CCCCC(=O)O)C#N)O)C

DOS

IR

Vibrations