Geometry & MOs

Info

ID:	128471
PubChem CID:	51045654
Reduced:	NSO3H15C17 (1)
Stoich.:	ABC3D15E17 (1)
Weight, g/mol:	315.066221
ΔH_f, kcal/mol:	-38.63
Dipole, Da:	3.11
IP(EA), eV:	-8.38(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-methylanilino)prop-2-en-1-one

Drug info:

PubChemData

Smile

CSC1=CC=C(C=C1)N/C=C/C(=O)C2=CC3=C(C=C2)OCO3

DOS

IR

Vibrations