Geometry & MOs

Info

ID:	13866
PubChem CID:	399454
Reduced:	Cl2N3O3C16H17 (1)
Stoich.:	A2B3C3D16E17 (1)
Weight, g/mol:	369.064697
ΔH_f, kcal/mol:	23.86
Dipole, Da:	6.69
IP(EA), eV:	-8.96(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(2,3-dichloro-1-nitro-3-piperidin-1-ylprop-2-enylidene)-3-methoxy-7-azabicyclo[4.2.0]octa-1(6),2,4-triene

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)NC2=C(C(=C(N3CCCCC3)Cl)Cl)[N+](=O)[O-]

DOS

IR

Vibrations