Geometry & MOs

Info

ID:	79546
PubChem CID:	49829442
Reduced:	ClO2F3N3C20H22 (1)
Stoich.:	AB2C3D3E20F22 (1)
Weight, g/mol:	449.244033
ΔH_f, kcal/mol:	-181.98
Dipole, Da:	10.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.017751
Charge, e:	1

Chem-info

IUPAC name:

N-(1-benzylpiperidin-1-ium-4-yl)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanamide

Drug info:

PubChemData

Smile

CC1C[NH+](CC2=C(O1)C=CC(=C2)Cl)CCC(=O)NC(C3=CC=CC=N3)C(F)(F)F

DOS

IR

Vibrations