Geometry & MOs

Info

ID:

164368

PubChem CID:

74390899

Reduced:

S2O7N10C22H23 (1)

Stoich.:

A2B7C10D22E23 (1)

Weight, g/mol:

588.108361

ΔHf, kcal/mol:

-62.13

Dipole, Da:

10.19

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.917200

Charge, e:

 1

Chem-info

IUPAC name:

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(2-carboxy-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium-4-yl)methyl]-6,7-dimethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=[N+](C2=NC(=NN2C=C1)C(=O)O)CC3=C(N4C(=O)C(C4(SC3)C)(C)NC(=O)C(=NOC)C5=NSC(=N5)N)C(=O)O

DOS

IR

Vibrations