Geometry & MOs

Info

ID:

215292

PubChem CID:

85084494

Reduced:

F3S3N8O9H29C30 (1)

Stoich.:

A3B3C8D9E29F30 (1)

Weight, g/mol:

685.132134

ΔHf, kcal/mol:

-331.56

Dipole, Da:

55.68

IP(EA), eV:

 -7.07(-2.88)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[(4-amino-1-methyl-6-phenylpyrimidin-1-ium-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=[N+](C(=CC(=N4)N)C5=CC=CC=C5)C)C(=O)O.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations