Geometry & MOs

Info

ID:	49945
PubChem CID:	11538278
Reduced:	ClN2O4H19C20 (1)
Stoich.:	AB2C4D19E20 (1)
Weight, g/mol:	386.162187
ΔH_f, kcal/mol:	-88.43
Dipole, Da:	3.49
IP(EA), eV:	-9.06(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-[4-(aminomethyl)-4-(4-chlorophenyl)piperidin-1-yl]-7-ethyl-9H-purin-8-one

Drug info:

PubChemData

Smile

CN1C2=C(C(=CC=C2)OCCNCCC3=COC4=C3C=C(C=C4)Cl)OC1=O

DOS

IR

Vibrations