Geometry & MOs

Info

ID:	397276
PubChem CID:	135029986
Reduced:	NH6C9 (3)
Stoich.:	AB6C9 (3)
Weight, g/mol:	262.154209
ΔH_f, kcal/mol:	161.78
Dipole, Da:	3.73
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 2.846620
Charge, e:	0

Chem-info

IUPAC name:

4-(6-aminopurin-9-yl)-N-propylbutanamide

Drug info:

PubChemData

Smile

C1=CC=[N+]2C=C3C4=CC5=CC=CC=[N+]5C=C4C6=CC7=CC=CC=[N+]7C=C6C3=CC2=C1

DOS

IR

Vibrations