Geometry & MOs

Info

ID:	133303
PubChem CID:	51505798
Reduced:	O10H20C21 (1)
Stoich.:	A10B20C21 (1)
Weight, g/mol:	438.149204
ΔH_f, kcal/mol:	-360.62
Dipole, Da:	3.93
IP(EA), eV:	-9.44(-1.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC2=C(C(=C1)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)CO

DOS

IR

Vibrations