Geometry & MOs

Info

ID:	299676
PubChem CID:	117688495
Reduced:	ON7H21C22 (1)
Stoich.:	AB7C21D22 (1)
Weight, g/mol:	458.148965
ΔH_f, kcal/mol:	105.08
Dipole, Da:	1.48
IP(EA), eV:	-8.44(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(difluoromethoxy)-5-[2-(3,3-difluoropyrrolidin-1-yl)-6-(7-fluoro-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrimidin-4-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1C3=CN4C=CN=C4C(=C3)NC5=NC=C(C=C5)CNCCO)NN=C2

DOS

IR

Vibrations