Geometry & MOs

Info

ID:	196438
PubChem CID:	78826311
Reduced:	ClSO2N5C20H20 (1)
Stoich.:	ABC2D5E20F20 (1)
Weight, g/mol:	438.183795
ΔH_f, kcal/mol:	21.25
Dipole, Da:	5.05
IP(EA), eV:	-8.94(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[3-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione

Drug info:

PubChemData

Smile

CCCN(CC1=CC(=O)N2C(=CSC2=N1)C)CC3=NN=C(O3)C4=CC=CC=C4Cl

DOS

IR

Vibrations