Geometry & MOs

Info

ID:	173647
PubChem CID:	75665589
Reduced:	FN3O4H17C25 (1)
Stoich.:	AB3C4D17E25 (1)
Weight, g/mol:	272.165054
ΔH_f, kcal/mol:	-17.42
Dipole, Da:	5.54
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.927275
Charge, e:	-1

Chem-info

IUPAC name:

3-benzyl-6-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-olate

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2CC3=CC(=CC=C3)F)C=C4C(=NC(=O)N(C4=O)CC5=CC=CO5)[O-]

DOS

IR

Vibrations