Geometry & MOs

Info

ID:	432199
PubChem CID:	135172331
Reduced:	FON5H20C23 (1)
Stoich.:	ABC5D20E23 (1)
Weight, g/mol:	397.19026
ΔH_f, kcal/mol:	40.67
Dipole, Da:	4.1
IP(EA), eV:	-8.99(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[5-(4-methylphenyl)-2-[(5R)-6-oxa-3,8-diazabicyclo[3.2.2]nonan-8-yl]pyrimidin-4-yl]benzonitrile

Drug info:

PubChemData

Smile

C1[C@@H]2CN(C(CN1)CO2)C3=NC=C(C(=N3)C4=CC=C(C=C4)C#N)C5=CC=C(C=C5)F

DOS

IR

Vibrations