Geometry & MOs

Info

ID:

173410

PubChem CID:

75636907

Reduced:

O5N6C29H43 (1)

Stoich.:

A5B6C29D43 (1)

Weight, g/mol:

554.321668

ΔHf, kcal/mol:

-141.42

Dipole, Da:

10.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.870286

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)CN1C(=NN=N1)C(C(C)C)[NH+](CCC2=CC=CC=C2)CC3CC4CC5C(CC4NC3=O)OCCO5

DOS

IR

Vibrations