Geometry & MOs

Info

ID:

80129

PubChem CID:

49833157

Reduced:

S2O5N8C20H23 (1)

Stoich.:

A2B5C8D20E23 (1)

Weight, g/mol:

504.099808

ΔHf, kcal/mol:

-18.67

Dipole, Da:

11.4

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758488

Charge, e:

 0

Chem-info

IUPAC name:

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2-methyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=NN2CCCC2=[N+]1CC3=C(N4[C@@H]([C@@H](C4=O)NC(=O)/C(=N\OC)/C5=CSC(=N5)N)SC3)C(=O)O

DOS

IR

Vibrations