Geometry & MOs

Info

ID:

164835

PubChem CID:

74460190

Reduced:

O3N6C29H37 (1)

Stoich.:

A3B6C29D37 (1)

Weight, g/mol:

516.284889

ΔHf, kcal/mol:

-4.66

Dipole, Da:

7.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.901365

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CC(C2CC(C(=O)NC2C1)C[NH+](CC3=CC4=C(C=C3)OCO4)CC5=NN=NN5CC6=CC=CC=C6)C

DOS

IR

Vibrations