Geometry & MOs

Info

ID:	160559
PubChem CID:	57389041
Reduced:	SN5O6C43H46 (1)
Stoich.:	AB5C6D43E46 (1)
Weight, g/mol:	331.171834
ΔH_f, kcal/mol:	-135.03
Dipole, Da:	5.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.813072
Charge, e:	0

Chem-info

IUPAC name:

2-[4-(5-phenoxypentyl)piperazin-1-yl]-1,3-thiazole

Drug info:

PubChemData

Smile

C[N+]1(CCC(CC1)OC(=O)NC2=C(C=CC(=C2)CCC(=O)NC3=CC4=C(C=C3)SC(=C4)CNC[C@@H](C5=C6C=CC(=O)NC6=C(C=C5)O)O)C7=CC=CC=C7)C

DOS

IR

Vibrations