Geometry & MOs

Info

ID:	67943
PubChem CID:	46507481
Reduced:	FON2H18C20 (1)
Stoich.:	ABC2D18E20 (1)
Weight, g/mol:	436.109293
ΔH_f, kcal/mol:	-10.17
Dipole, Da:	5.82
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.901143
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dimethylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CNC(=O)C2=CC=[N+](C=C2)CC3=CC(=CC=C3)F

DOS

IR

Vibrations