Geometry & MOs

Info

ID:	218452
PubChem CID:	85089466
Reduced:	SN2O5C26H34 (1)
Stoich.:	AB2C5D26E34 (1)
Weight, g/mol:	468.259977
ΔH_f, kcal/mol:	-208.6
Dipole, Da:	4.97
IP(EA), eV:	-9.46(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-(oxan-4-ylamino)-1-propan-2-ylcyclopentyl]-[7-(2,2,2-trifluoro-1-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

Drug info:

PubChemData

Smile

C1CCC2C(C1)C3CC4C(CC3N2S(=O)(=O)C5=CC=CC=C5)C6CC7C(CC6NC4=O)OCO7

DOS

IR

Vibrations