Geometry & MOs

Info

ID:

45157

PubChem CID:

10508551

Reduced:

ClO14C30H39 (1)

Stoich.:

AB14C30D39 (1)

Weight, g/mol:

658.031193

ΔHf, kcal/mol:

-589.67

Dipole, Da:

8.17

IP(EA), eV:

 -10.52(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[3-[2-[(2-azaniumylacetyl)amino]ethylsulfanylmethyl]pyridin-4-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1C(=O)O[C@@H]2[C@@]1([C@@H]([C@@H]3[C@]([C@H](C[C@H]([C@@]3(C)OC(=O)C)OC(=O)C)OC(=O)C)([C@@H]([C@H]4[C@H](O4)C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O

DOS

IR

Vibrations