Geometry & MOs

Info

ID:	45981
PubChem CID:	10519990
Reduced:	ClN3H18C19 (1)
Stoich.:	AB3C18D19 (1)
Weight, g/mol:	324.147393
ΔH_f, kcal/mol:	88.88
Dipole, Da:	2.1
IP(EA), eV:	-9.54(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(4-nitrophenyl)-3,4,5,6,6a,7,8,9-octahydro-2H-phenanthridin-1-one

Drug info:

PubChemData

Smile

C1C[C@@H]2[C@@H]([C@H]([C@H]1N2CC3=CC=CC=C3)C#N)C4=CN=C(C=C4)Cl

DOS

IR

Vibrations