Geometry & MOs

Info

ID:

180856

PubChem CID:

76694697

Reduced:

N5O12C44H44 (1)

Stoich.:

A5B12C44D44 (1)

Weight, g/mol:

509.288971

ΔHf, kcal/mol:

-207.72

Dipole, Da:

9.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.441989

Charge, e:

 0

Chem-info

IUPAC name:

3-[[5-[2-[2-(dimethylamino)ethyl-dimethylazaniumyl]ethyl]naphthalen-1-yl]oxymethyl]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

Drug info:

PubChemData

Smile

CC1C2C(C(=O)N2C(=C1COC3=CC=CC4=C(C=CC=C43)C[N+]5(CCCC5)CCNC(=O)OC(=O)C6=CC=C(C=C6)[N+](=O)[O-])C(=O)OC(=O)C7=CC=C(C=C7)[N+](=O)[O-])C(C)C

DOS

IR

Vibrations