Geometry & MOs

Info

ID:	302477
PubChem CID:	124361915
Reduced:	FO2N3H16C25 (1)
Stoich.:	AB2C3D16E25 (1)
Weight, g/mol:	409.122655
ΔH_f, kcal/mol:	57.11
Dipole, Da:	2.76
IP(EA), eV:	-8.74(-1.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2S,3aS)-1-(4-fluorobenzoyl)-2-(furan-2-yl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=C[C@@H]3N2[C@@H]([C@H](C3(C#N)C#N)C4=CC=CO4)C(=O)C5=CC=C(C=C5)F

DOS

IR

Vibrations