Geometry & MOs

Info

ID:

336588

PubChem CID:

127255595

Reduced:

O20C39H50 (1)

Stoich.:

A20B39C50 (1)

Weight, g/mol:

517.095057

ΔHf, kcal/mol:

-811.26

Dipole, Da:

8.01

IP(EA), eV:

 -8.93(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-methoxyiminoacetyl]amino]-3-(5H-imidazo[1,2-b]pyridazin-5-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)CO)O)O)O)O)O

DOS

IR

Vibrations