Geometry & MOs

Info

ID:	164899
PubChem CID:	74467808
Reduced:	O2N6C29H39 (1)
Stoich.:	A2B6C29D39 (1)
Weight, g/mol:	494.264154
ΔH_f, kcal/mol:	22.42
Dipole, Da:	6.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.804124
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1CCC2C(C1)CC(C(=O)N2)C[NH+](CCC3=CC=CC=C3)CC4=NN=NN4CCC5=CC=CC=C5

DOS

IR

Vibrations