Geometry & MOs

Info

ID:	419482
PubChem CID:	135108265
Reduced:	ON6C18H30 (1)
Stoich.:	AB6C18D30 (1)
Weight, g/mol:	281.165188
ΔH_f, kcal/mol:	-26.62
Dipole, Da:	3.51
IP(EA), eV:	-8.59(0.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-fluoro-N-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine

Drug info:

PubChemData

Smile

CN1CCC[C@]2([C@H]1CN(CC2)C3=NC(=NC(=C3)N4CCCC4)N)CO

DOS

IR

Vibrations