Geometry & MOs

Info

ID:	372751
PubChem CID:	131303921
Reduced:	ON5H7C8 (1)
Stoich.:	AB5C7D8 (1)
Weight, g/mol:	303.98657
ΔH_f, kcal/mol:	27.68
Dipole, Da:	0.78
IP(EA), eV:	-9.86(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-bromo-1-[5-(chloromethyl)-2-ethoxyphenyl]propan-1-one

Drug info:

PubChemData

Smile

C1=NC(=C2C(C(=O)NC2=N1)CC#N)N

DOS

IR

Vibrations