Geometry & MOs

Info

ID:	302482
PubChem CID:	124361932
Reduced:	OSN3H19C29 (1)
Stoich.:	ABC3D19E29 (1)
Weight, g/mol:	325.121512
ΔH_f, kcal/mol:	159.31
Dipole, Da:	3.48
IP(EA), eV:	-8.53(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)[C@@H]2[C@H](C([C@H]3N2C4=C(C=C3)C=CC5=CC=CC=C54)(C#N)C#N)C6=CC=CS6

DOS

IR

Vibrations