Geometry & MOs

Info

ID:	227095
PubChem CID:	87560170
Reduced:	KSO7C20H38 (1)
Stoich.:	ABC7D20E38 (1)
Weight, g/mol:	525.166252
ΔH_f, kcal/mol:	-343.0
Dipole, Da:	5.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750000
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC(CC)CC(CC(CC)CCCC)(C(C(=O)O)S(=O)(=O)O)C(=O)O.[K]

DOS

IR

Vibrations