Geometry & MOs

Info

ID:	142077
PubChem CID:	52977098
Reduced:	SO2F3N3C24H25 (1)
Stoich.:	AB2C3D3E24F25 (1)
Weight, g/mol:	394.21689
ΔH_f, kcal/mol:	-177.64
Dipole, Da:	3.68
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.861697
Charge, e:	0

Chem-info

IUPAC name:

4-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-methyl-1,2,3,3a,4,6,7,8,9,9a-decahydropyrazolo[3,4-b]quinolin-5-one

Drug info:

PubChemData

Smile

C1CCC2=[N+](CC1)C(=NC(=O)COC3=CC=CC(=C3)C(F)(F)F)C4C5=C(CCCC5)SC4=N2

DOS

IR

Vibrations