Geometry & MOs

Info

ID:	141869
PubChem CID:	52943243
Reduced:	O2F3N8C28H35 (1)
Stoich.:	A2B3C8D28E35 (1)
Weight, g/mol:	290.126657
ΔH_f, kcal/mol:	-175.67
Dipole, Da:	3.48
IP(EA), eV:	-8.5(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-1H-quinolin-4-one

Drug info:

PubChemData

Smile

CC1(CC(CC(N1C)(C)C)NC2=CC(=C(C=C2)OC(F)(F)F)NC3=NC=C4CCC5=C(C4=N3)N(N=C5C(=O)N)C)C

DOS

IR

Vibrations