Geometry & MOs

Info

ID:	78815
PubChem CID:	49734167
Reduced:	S2N3O6C20H21 (1)
Stoich.:	A2B3C6D20E21 (1)
Weight, g/mol:	446.1334
ΔH_f, kcal/mol:	-107.42
Dipole, Da:	8.25
IP(EA), eV:	-8.73(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-methoxy-2-[1-(4-propylphenyl)sulfonylpiperidin-4-yl]oxy-1,3-benzothiazole

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N2CCC(CC2)OC3=NC4=C(S3)C=CC(=C4)OC

DOS

IR

Vibrations