Geometry & MOs

Info

ID:	286173
PubChem CID:	104158316
Reduced:	BrON2C16H19 (1)
Stoich.:	ABC2D16E19 (1)
Weight, g/mol:	320.044248
ΔH_f, kcal/mol:	-11.44
Dipole, Da:	4.5
IP(EA), eV:	-8.64(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-nitro-5-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]thiophen-2-yl]ethanone

Drug info:

PubChemData

Smile

C1CCC2(CCN(CC2C1)C3=C(C=C(C=C3)Br)C#N)O

DOS

IR

Vibrations