Geometry & MOs

Info

ID:	415041
PubChem CID:	135088027
Reduced:	ClON5C18H20 (1)
Stoich.:	ABC5D18E20 (1)
Weight, g/mol:	331.200825
ΔH_f, kcal/mol:	36.06
Dipole, Da:	11.96
IP(EA), eV:	-9.03(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,5R)-9-methyl-7-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one

Drug info:

PubChemData

Smile

CN1C2=C(C(=CC=C2)Cl)C(=N1)CN3CCCC(C3)C4=CC(=O)N=CN4

DOS

IR

Vibrations