Geometry & MOs

Info

ID:	175675
PubChem CID:	75934734
Reduced:	ClN3O4C22H22 (1)
Stoich.:	AB3C4D22E22 (1)
Weight, g/mol:	453.172228
ΔH_f, kcal/mol:	-71.21
Dipole, Da:	3.37
IP(EA), eV:	-9.38(-0.97)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-[2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CCN(C(C1)C2OCCO2)C(=O)C3=NN(C(=C3)C4=CC=CO4)C5=CC(=CC=C5)Cl

DOS

IR

Vibrations