Geometry & MOs

Info

ID:	46512
PubChem CID:	10524858
Reduced:	N3O8C17H23 (1)
Stoich.:	A3B8C17D23 (1)
Weight, g/mol:	397.182398
ΔH_f, kcal/mol:	-251.79
Dipole, Da:	7.58
IP(EA), eV:	-9.93(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3H-1,3-benzothiazol-2-one

Drug info:

PubChemData

Smile

COC(=O)[C@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)N=[N+]=[N-])O)OCC2=CC=CC=C2

DOS

IR

Vibrations