Geometry & MOs

Info

ID:	226898
PubChem CID:	87558855
Reduced:	SSnO2C19H39 (1)
Stoich.:	ABC2D19E39 (1)
Weight, g/mol:	397.14134
ΔH_f, kcal/mol:	-129.79
Dipole, Da:	6.37
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753714
Charge, e:	0

Chem-info

IUPAC name:

6-[[2-(3,3,4,4-tetrafluorobutyl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CCCCCCCC[Sn](CCCCCCCC)C(CC(=O)O)S

DOS

IR

Vibrations