Geometry & MOs

Info

ID:	139353
PubChem CID:	52514430
Reduced:	N2S2O3C16H20 (1)
Stoich.:	A2B2C3D16E20 (1)
Weight, g/mol:	366.168088
ΔH_f, kcal/mol:	-56.06
Dipole, Da:	5.93
IP(EA), eV:	-7.8(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

[(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-2-yl]-[[4-(trifluoromethyl)phenyl]methyl]azanium

Drug info:

PubChemData

Smile

COC1=CC=CC=C1N2CC[C@H](C2)CNS(=O)(=O)C3=CC=CS3

DOS

IR

Vibrations