Geometry & MOs

Info

ID:	299701
PubChem CID:	117688696
Reduced:	O2F3N6C21H23 (1)
Stoich.:	A2B3C6D21E23 (1)
Weight, g/mol:	405.161246
ΔH_f, kcal/mol:	-145.62
Dipole, Da:	3.09
IP(EA), eV:	-8.9(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(difluoromethoxy)-5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-(oxolan-3-yl)pyrimidin-4-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

C1[C@H]2CN([C@@H]1CO2)C3=NC(=NC(=C3)C4=CC(=C(N=C4)N)OC(F)F)N5CC6CC5CC6F

DOS

IR

Vibrations