Geometry & MOs

Info

ID:	64738
PubChem CID:	29203931
Reduced:	FOSN3C24H28 (1)
Stoich.:	ABCD3E24F28 (1)
Weight, g/mol:	425.193712
ΔH_f, kcal/mol:	-40.48
Dipole, Da:	3.94
IP(EA), eV:	-8.42(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[C@](C)(CC1=NC2=CC=CC=C2S1)CC(=O)N3CCN(CC3)C4=CC=CC=C4F

DOS

IR

Vibrations