Geometry & MOs

Info

ID:

166501

PubChem CID:

74701365

Reduced:

O3N7C29H40 (1)

Stoich.:

A3B7C29D40 (1)

Weight, g/mol:

533.311438

ΔHf, kcal/mol:

-13.14

Dipole, Da:

10.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.813177

Charge, e:

 0

Chem-info

IUPAC name:

3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6,8-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=NN3CC4CCCO4)[NH+](CC5=CN=CC=C5)CC6=CC=CO6)C

DOS

IR

Vibrations