Geometry & MOs

Info

ID:	388833
PubChem CID:	134990330
Reduced:	NOC20H21 (1)
Stoich.:	ABC20D21 (1)
Weight, g/mol:	542.221484
ΔH_f, kcal/mol:	10.66
Dipole, Da:	4.34
IP(EA), eV:	-8.91(-0.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propyl]-2-(trifluoromethyl)thioxanthen-9-ol

Drug info:

PubChemData

Smile

CN(CCCC1C2=CC=CC=C2C=CC3=CC=CC=C13)C=O

DOS

IR

Vibrations