Geometry & MOs

Info

ID:	64737
PubChem CID:	29203930
Reduced:	FSO2N3C20H20 (1)
Stoich.:	ABC2D3E20F20 (1)
Weight, g/mol:	425.193712
ΔH_f, kcal/mol:	-47.38
Dipole, Da:	4.09
IP(EA), eV:	-9.13(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-(1,3-benzothiazol-2-ylmethyl)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methylpentan-1-one

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=CC=C2F)C(=O)COCC3=NC4=CC=CC=C4S3

DOS

IR

Vibrations