Geometry & MOs

Info

ID:	372000
PubChem CID:	131285714
Reduced:	ON3C8H9 (1)
Stoich.:	AB3C8D9 (1)
Weight, g/mol:	301.99761
ΔH_f, kcal/mol:	5.74
Dipole, Da:	5.14
IP(EA), eV:	-8.52(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-[2-(bromomethyl)-5-methylsulfanylphenyl]propanoate

Drug info:

PubChemData

Smile

CN1C=C(C=C(C1=O)CC#N)N

DOS

IR

Vibrations