Geometry & MOs

Info

ID:	134291
PubChem CID:	51673524
Reduced:	FN4H17C20 (1)
Stoich.:	AB4C17D20 (1)
Weight, g/mol:	443.17376
ΔH_f, kcal/mol:	83.0
Dipole, Da:	4.66
IP(EA), eV:	-9.43(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

(3R)-3-[(4-chlorophenyl)methyl]-6-methyl-3-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-8-nitro-2H-chromen-4-one

Drug info:

PubChemData

Smile

C[C@H]1CC=C2[C@H](C1)[C@@H](C(=C(C2(C#N)C#N)N)C#N)C3=CC=CC=C3F

DOS

IR

Vibrations