Geometry & MOs

Info

ID:

166537

PubChem CID:

74704923

Reduced:

O2N6C25H37 (1)

Stoich.:

A2B6C25D37 (1)

Weight, g/mol:

540.342404

ΔHf, kcal/mol:

-11.64

Dipole, Da:

5.54

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.762089

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5,8-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CC1CC(C2C(C1)CC(C(=O)N2)C(C3=NN=NN3CCOC)[NH+]4CCC5=CC=CC=C5C4)C

DOS

IR

Vibrations