Geometry & MOs

Info

ID:

164910

PubChem CID:

74470090

Reduced:

O4N6C29H43 (1)

Stoich.:

A4B6C29D43 (1)

Weight, g/mol:

530.336925

ΔHf, kcal/mol:

-90.22

Dipole, Da:

6.07

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.814225

Charge, e:

 0

Chem-info

IUPAC name:

3-[[benzyl-[1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

CCC(C1=NN=NN1C2CCCC2)[NH+](CC3CC4CC5C(CC4NC3=O)OCCO5)CC6=CC=CC=C6OC

DOS

IR

Vibrations