Geometry & MOs

Info

ID:	421550
PubChem CID:	135116194
Reduced:	FN3O3C17H20 (1)
Stoich.:	AB3C3D17E20 (1)
Weight, g/mol:	328.195092
ΔH_f, kcal/mol:	-126.77
Dipole, Da:	5.48
IP(EA), eV:	-9.34(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

Drug info:

PubChemData

Smile

CC1=CC(=NN1)C[C@@H]2CN(C[C@H]2O)C(=O)C3=C(C=CC=C3F)OC

DOS

IR

Vibrations