Geometry & MOs

Info

ID:

80845

PubChem CID:

49846542

Reduced:

O6N9C52H67 (1)

Stoich.:

A6B9C52D67 (1)

Weight, g/mol:

490.132921

ΔHf, kcal/mol:

-203.85

Dipole, Da:

3.22

IP(EA), eV:

 -8.63(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4R,5S,6R)-2-[4-chloro-3-[[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C=C3)[C@H]4CC[C@@H](N4C5CCC(CC5)C6=CC=CC=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9CCCN9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC

DOS

IR

Vibrations