Geometry & MOs

Info

ID:

185995

PubChem CID:

77375952

Reduced:

F3N3O9C27H28 (1)

Stoich.:

A3B3C9D27E28 (1)

Weight, g/mol:

370.027986

ΔHf, kcal/mol:

-407.69

Dipole, Da:

12.07

IP(EA), eV:

 -8.94(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

4-amino-3-[(2-methyl-5,6-dioxo-1,2,4-triazin-2-ium-3-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CCOC(=O)C=C(C(=O)OCC)N1CCOC2C1CN(C2)C3=C(C4=C(C(=C3F)F)C(=O)C(=CN4C5CC5)OC(=O)O)F

DOS

IR

Vibrations