Geometry & MOs

Info

ID:	198256
PubChem CID:	79075697
Reduced:	ClFON3C10H15 (1)
Stoich.:	ABCD3E10F15 (1)
Weight, g/mol:	329.02944
ΔH_f, kcal/mol:	-78.6
Dipole, Da:	4.37
IP(EA), eV:	-9.37(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-bromo-2-chloropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

Drug info:

PubChemData

Smile

CCC(CC)(CNC1=NC(=NC=C1F)Cl)O

DOS

IR

Vibrations