Geometry & MOs

Info

ID:

191108

PubChem CID:

78105474

Reduced:

N3O9C22H31 (1)

Stoich.:

A3B9C22D31 (1)

Weight, g/mol:

652.184402

ΔHf, kcal/mol:

-322.51

Dipole, Da:

5.88

IP(EA), eV:

 -9.88(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[(3-amino-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl)methyl]-7-[[2-(2-carboxypropan-2-yloxyamino)-2-(2-chloro-3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)C(C1=C(C=CC(=C1)OC)[N+](=O)[O-])OCC2CN(C(=O)NC2=O)C3CC(C(O3)CO)O

DOS

IR

Vibrations