Geometry & MOs

Info

ID:	149239
PubChem CID:	53788911
Reduced:	ClN2O2C18H21 (1)
Stoich.:	AB2C2D18E21 (1)
Weight, g/mol:	269.049707
ΔH_f, kcal/mol:	-57.33
Dipole, Da:	5.04
IP(EA), eV:	-9.32(-0.38)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

8-(1-benzothiophen-3-yl)-1,6-dihydropyrazolo[1,5-a][1,3,5]triazin-5-ium-4-one

Drug info:

PubChemData

Smile

CCCCC1=NC=C(N1CC2=CC=CC=C2Cl)C(=CC(=O)O)C

DOS

IR

Vibrations