Geometry & MOs

Info

ID:	166500
PubChem CID:	74701035
Reduced:	ClSN2O2H10C11 (1)
Stoich.:	ABC2D2E10F11 (1)
Weight, g/mol:	534.319263
ΔH_f, kcal/mol:	-28.19
Dipole, Da:	0.79
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770477
Charge, e:	1

Chem-info

IUPAC name:

[(6,8-dimethyl-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-3-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-(furan-2-ylmethyl)-(pyridin-3-ylmethyl)azanium

Drug info:

PubChemData

Smile

CC(C(=O)[O-])SCC1=CN2C=C(C=CC2=N1)Cl

DOS

IR

Vibrations