Geometry & MOs

Info

ID:	160534
PubChem CID:	57388958
Reduced:	FN5O7C42H47 (1)
Stoich.:	AB5C7D42E47 (1)
Weight, g/mol:	363.178062
ΔH_f, kcal/mol:	-258.22
Dipole, Da:	12.55
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.802987
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[6-(4-fluorophenoxy)hexyl]piperazin-1-yl]-1,3-thiazole

Drug info:

PubChemData

Smile

CC1=C(C(=CC(=C1NC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)OC)NC(=O)CCC4=CC(=C(C=C4)C5=CC=CC=C5)NC(=O)OC6CC[N+](CC6)(C)C)F

DOS

IR

Vibrations