Geometry & MOs

Info

ID:

164790

PubChem CID:

74453333

Reduced:

O4N5C20H28 (1)

Stoich.:

A4B5C20D28 (1)

Weight, g/mol:

481.3291

ΔHf, kcal/mol:

-42.93

Dipole, Da:

3.01

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.881873

Charge, e:

 1

Chem-info

IUPAC name:

(1-cyclopentyltetrazol-5-yl)methyl-[(6-ethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)methyl]-[(4-methoxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)C[NH+]2CCNC(=O)C2CC(=O)N(C)CC3=NON=C3C)OC

DOS

IR

Vibrations