Geometry & MOs

Info

ID:	166515
PubChem CID:	74703841
Reduced:	O4N6C23H39 (1)
Stoich.:	A4B6C23D39 (1)
Weight, g/mol:	462.295454
ΔH_f, kcal/mol:	-123.81
Dipole, Da:	7.42
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.763993
Charge, e:	0

Chem-info

IUPAC name:

3-[(1-cyclopentyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-6,7-dimethoxy-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

Drug info:

PubChemData

Smile

COC1CC2CC(C(=O)NC2CC1OC)C(C3=NN=NN3C4CCCC4)[NH+]5CCC(CC5)O

DOS

IR

Vibrations