Geometry & MOs

Info

ID:	243835
PubChem CID:	99251667
Reduced:	SN3O4C17H23 (1)
Stoich.:	AB3C4D17E23 (1)
Weight, g/mol:	364.216221
ΔH_f, kcal/mol:	-94.34
Dipole, Da:	7.78
IP(EA), eV:	-9.28(-1.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methyl-2-[[(2S)-oxolan-2-yl]methoxy]butan-1-one

Drug info:

PubChemData

Smile

C[C@H](CNC(=O)[C@@H](C)SC1=CC=C(C=C1)[N+](=O)[O-])CN2CCCC2=O

DOS

IR

Vibrations