Geometry & MOs

Info

ID:	27814
PubChem CID:	823696
Reduced:	S2N3O3H9C14 (1)
Stoich.:	A2B3C3D9E14 (1)
Weight, g/mol:	308.079707
ΔH_f, kcal/mol:	59.82
Dipole, Da:	4.69
IP(EA), eV:	-9.15(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(1,3-benzodioxol-5-ylmethylidene)-1-phenylpyrazolidine-3,5-dione

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)[N+](=O)[O-])N2C=CC=C2/C=C/3\C(=O)SC(=S)N3

DOS

IR

Vibrations