Geometry & MOs

Info

ID:	302485
PubChem CID:	124361939
Reduced:	F3N3O4H14C20 (1)
Stoich.:	A3B3C4D14E20 (1)
Weight, g/mol:	519.252192
ΔH_f, kcal/mol:	-186.0
Dipole, Da:	7.27
IP(EA), eV:	-9.57(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3aS)-1-(adamantane-1-carbonyl)-2-(3,5-dimethoxyphenyl)-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,3-dicarbonitrile

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C(=O)C2=NN[C@H]3[C@H]2C(=O)N(C3=O)C4=CC=CC(=C4)C(F)(F)F

DOS

IR

Vibrations