Geometry & MOs

Info

ID:

176517

PubChem CID:

76061788

Reduced:

N3O4C20H25 (2)

Stoich.:

A3B4C20D25 (2)

Weight, g/mol:

547.051478

ΔHf, kcal/mol:

-187.61

Dipole, Da:

7.88

IP(EA), eV:

 -7.59(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=C(C5=C(C(=C(N5)C=C1N2)C)C(C)O)C(=O)C(C)NC(=O)C(C)N)N4)C)C(C)O)C)CCC(=O)O)CCC(=O)O

DOS

IR

Vibrations