Geometry & MOs

Info

ID:	13955
PubChem CID:	400802
Reduced:	FSCl2O2N4H13C24 (1)
Stoich.:	ABC2D2E4F13G24 (1)
Weight, g/mol:	510.01203
ΔH_f, kcal/mol:	59.5
Dipole, Da:	5.35
IP(EA), eV:	-8.83(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-(1,3-benzodioxol-5-ylmethylidene)-6-(2,4-dichloro-5-fluorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

Drug info:

PubChemData

Smile

C1OC2=C(O1)C=C(C=C2)C=C3C(=NN4C(=NN=C4S3)C5=CC=CC=C5)C6=CC(=C(C=C6Cl)Cl)F

DOS

IR

Vibrations