Geometry & MOs

Info

ID:	421003
PubChem CID:	135115186
Reduced:	ClN3O3C16H20 (1)
Stoich.:	AB3C3D16E20 (1)
Weight, g/mol:	316.215078
ΔH_f, kcal/mol:	-109.58
Dipole, Da:	5.78
IP(EA), eV:	-9.91(-0.93)
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-(3-methylphenyl)ethanone

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C(=O)C3=C(C=NC=C3)Cl)C(=O)O

DOS

IR

Vibrations