Geometry & MOs

Info

ID:	302479
PubChem CID:	124361920
Reduced:	F3O3N4H13C22 (1)
Stoich.:	A3B3C4D13E22 (1)
Weight, g/mol:	449.153955
ΔH_f, kcal/mol:	-112.07
Dipole, Da:	5.73
IP(EA), eV:	-9.83(-1.43)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC(=N2)C(=O)C3=NN[C@@H]4[C@@H]3C(=O)N(C4=O)C5=CC=CC=C5C(F)(F)F

DOS

IR

Vibrations