Geometry & MOs

Info

ID:

132709

PubChem CID:

51404574

Reduced:

O2N4H15C16 (1)

Stoich.:

A2B4C15D16 (1)

Weight, g/mol:

383.151492

ΔHf, kcal/mol:

83.27

Dipole, Da:

6.46

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.864444

Charge, e:

 0

Chem-info

IUPAC name:

(4S,5S,6R)-3-[(3R,5R)-5-(dimethylcarbamoyl)pyrrolidin-1-ium-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

C/C=C/[C@H]1C([C@@]2([C@@H]3CCCC[C@@]3(O1)OC2=[N-])C#N)(C#N)C#N

DOS

IR

Vibrations