Geometry & MOs

Info

ID:	432198
PubChem CID:	135172330
Reduced:	PO3C15H31 (1)
Stoich.:	AB3C15D31 (1)
Weight, g/mol:	401.165188
ΔH_f, kcal/mol:	-248.91
Dipole, Da:	4.97
IP(EA), eV:	-9.98(1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCC1(CCCCCCCCC(OP1(=O)O)(C)C)C

DOS

IR

Vibrations