Geometry & MOs

Info

ID:	61773
PubChem CID:	26712763
Reduced:	BrN2O4C23H27 (1)
Stoich.:	AB2C4D23E27 (1)
Weight, g/mol:	430.05282
ΔH_f, kcal/mol:	-124.42
Dipole, Da:	8.8
IP(EA), eV:	-8.58(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide

Drug info:

PubChemData

Smile

CCCOC1=C(C=C(C=C1)/C=C/C(=O)NCC(=O)NC2=C(C=C(C=C2)Br)C)OCC

DOS

IR

Vibrations