Geometry & MOs

Info

ID:	165544
PubChem CID:	74563297
Reduced:	ClON5C20H25 (1)
Stoich.:	ABC5D20E25 (1)
Weight, g/mol:	481.280138
ΔH_f, kcal/mol:	55.95
Dipole, Da:	7.83
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758520
Charge, e:	0

Chem-info

IUPAC name:

7-[(1-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]quinolin-6-one

Drug info:

PubChemData

Smile

CC(=NNC(=O)C[NH+]1CCN(CC1)CC2=CC=CC=C2Cl)C3=CN=CC=C3

DOS

IR

Vibrations