Geometry & MOs

Info

ID:	54623
PubChem CID:	17389004
Reduced:	NO6H23C25 (1)
Stoich.:	AB6C23D25 (1)
Weight, g/mol:	401.152812
ΔH_f, kcal/mol:	-150.88
Dipole, Da:	5.2
IP(EA), eV:	-8.56(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3S,3aR)-3-benzoyl-2-phenyl-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-1,3-dicarbonitrile

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)C(=O)[C@@H]2[C@H]3[C@@H]([C@@H]4N2C5=CC=CC=C5C=C4)C(=O)C6OCC3O6)OC

DOS

IR

Vibrations