Geometry & MOs

Info

ID:	193023
PubChem CID:	78337559
Reduced:	ClN3O6C26H30 (1)
Stoich.:	AB3C6D26E30 (1)
Weight, g/mol:	470.240344
ΔH_f, kcal/mol:	-165.51
Dipole, Da:	5.21
IP(EA), eV:	-8.61(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

pentyl 2-(7-benzyl-3-methyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-1-yl)acetate

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OC)Cl)[O-])C(=O)C(=O)N2CCC[NH+]4CCNC4)OC

DOS

IR

Vibrations