Geometry & MOs

Info

ID:

192746

PubChem CID:

78307852

Reduced:

O2N7C35H47 (1)

Stoich.:

A2B7C35D47 (1)

Weight, g/mol:

565.337653

ΔHf, kcal/mol:

0.95

Dipole, Da:

3.49

IP(EA), eV:

 -8.44(-0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1CCC(C2C1CC(C(=O)N2)C(C3=NN=NN3CC4CCCO4)N5CCN(CC5)C(C6=CC=CC=C6)C7=CC=CC=C7)C

DOS

IR

Vibrations