Geometry & MOs

Info

ID:

59443

PubChem CID:

24870684

Reduced:

O11C40H67 (1)

Stoich.:

A11B40C67 (1)

Weight, g/mol:

340.055149

ΔHf, kcal/mol:

-564.83

Dipole, Da:

4.47

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754918

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-[[5-cyano-2-(2-hydroxycyclohexen-1-yl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate

Drug info:

PubChemData

Smile

C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)[O-])C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)C5[C@H](C[C@@H](O5)C6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC

DOS

IR

Vibrations