Geometry & MOs

Info

ID:	192744
PubChem CID:	78307759
Reduced:	SN3O4C26H39 (1)
Stoich.:	AB3C4D26E39 (1)
Weight, g/mol:	451.305959
ΔH_f, kcal/mol:	-176.4
Dipole, Da:	7.39
IP(EA), eV:	-8.11(0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CCN(CC2CC3CC4C(CC3NC2=O)OCCO4)C(=S)NCCCOC

DOS

IR

Vibrations