Geometry & MOs

Info

ID:	418496
PubChem CID:	135105246
Reduced:	F2N2O3C16H20 (1)
Stoich.:	A2B2C3D16E20 (1)
Weight, g/mol:	336.160456
ΔH_f, kcal/mol:	-174.58
Dipole, Da:	5.4
IP(EA), eV:	-9.03(-0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(4aS,8aS)-4a-(hydroxymethyl)-1-methyl-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-7-yl]-2-(2-chlorophenyl)ethanone

Drug info:

PubChemData

Smile

CN1C[C@H]2CN([C@@H](C1)COC2)C(=O)C3=CC(=C(C(=C3)F)OC)F

DOS

IR

Vibrations