Geometry & MOs

Info

ID:

193756

PubChem CID:

78434608

Reduced:

O5N6C24H27 (1)

Stoich.:

A5B6C24D27 (1)

Weight, g/mol:

471.271979

ΔHf, kcal/mol:

-49.2

Dipole, Da:

7.1

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.315944

Charge, e:

 1

Chem-info

IUPAC name:

2-hydroxyethyl-[(7-oxo-3,4a,5,5a,6,8,9,9a,10,10a-decahydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-[[1-(2-phenylethyl)tetrazol-5-yl]methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C(=NN=N2)C[NH+](CCO)CC3C=C4C=C5C(=CC4=NC3=O)OCCO5

DOS

IR

Vibrations