Geometry & MOs

Info

ID:

134312

PubChem CID:

51677996

Reduced:

SN3O4C24H32 (1)

Stoich.:

AB3C4D24E32 (1)

Weight, g/mol:

425.150823

ΔHf, kcal/mol:

-97.25

Dipole, Da:

6.02

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752217

Charge, e:

 0

Chem-info

IUPAC name:

(2R)-2-[[(4aS,6S,7S,8S,8aR)-7-acetamido-2,2-dimethyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanoic acid

Drug info:

PubChemData

Smile

C[NH+]1CCC[C@@H]1CCNC(=O)[C@@H]2CC3=CC=CC=C3CN2S(=O)(=O)C4=CC=C(C=C4)OC

DOS

IR

Vibrations