Geometry & MOs

Info

ID:	85755
PubChem CID:	49878789
Reduced:	ON8C24H26 (1)
Stoich.:	AB8C24D26 (1)
Weight, g/mol:	441.074088
ΔH_f, kcal/mol:	90.52
Dipole, Da:	3.04
IP(EA), eV:	-8.56(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,2-benzothiazol-3-yl-[4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NC3=C(C=CC=N3)N4C2=CC=C4)C(=O)N5CCN(CC5)C6=NC=CC=N6

DOS

IR

Vibrations