Geometry & MOs

Info

ID:

180853

PubChem CID:

76694694

Reduced:

N3O5C29H36 (1)

Stoich.:

A3B5C29D36 (1)

Weight, g/mol:

507.273321

ΔHf, kcal/mol:

-62.55

Dipole, Da:

45.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753384

Charge, e:

 2

Chem-info

IUPAC name:

6-(1-hydroxyethyl)-4-methyl-3-[[5-[(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)methyl]naphthalen-1-yl]oxymethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1COC3=CC=CC4=C(C=CC=C43)C[N+]56CC[N+](CC5)(CC6)C)C(=O)[O-])C(C)O

DOS

IR

Vibrations