Geometry & MOs

Info

ID:	339608
PubChem CID:	127261598
Reduced:	ClNO4C12H14 (1)
Stoich.:	ABC4D12E14 (1)
Weight, g/mol:	337.03136
ΔH_f, kcal/mol:	-95.49
Dipole, Da:	7.3
IP(EA), eV:	-9.99(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-bromo-2-cyanophenyl)-2-oxoethyl] hexanoate

Drug info:

PubChemData

Smile

CCCCCC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl

DOS

IR

Vibrations