Geometry & MOs

Info

ID:	414456
PubChem CID:	135087414
Reduced:	ON2F3C18H23 (1)
Stoich.:	AB2C3D18E23 (1)
Weight, g/mol:	316.215078
ΔH_f, kcal/mol:	-203.2
Dipole, Da:	4.79
IP(EA), eV:	-9.13(-0.38)
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-(4-methylphenyl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(F)(F)F)CN(C)[C@@H]2C[C@@H]3CC(=O)NC[C@@H]3C2

DOS

IR

Vibrations