Geometry & MOs

Info

ID:	173655
PubChem CID:	75666889
Reduced:	SO2N3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	332.137222
ΔH_f, kcal/mol:	-13.83
Dipole, Da:	2.71
IP(EA), eV:	-9.11(-2.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(azocan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)C(C)NC(=O)C2=CC3=NC(=S)N(C(=O)C3C=C2)C

DOS

IR

Vibrations