Geometry & MOs

Info

ID:	338868
PubChem CID:	127259879
Reduced:	NSO3C21H21 (1)
Stoich.:	ABC3D21E21 (1)
Weight, g/mol:	251.117095
ΔH_f, kcal/mol:	-65.03
Dipole, Da:	6.7
IP(EA), eV:	-9.18(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-N-benzyl-2-(7H-purin-6-yl)ethenamine

Drug info:

PubChemData

Smile

CC1=C(C(=C(C=C1)S(=O)(=O)O)CC2=CC=CC=C2)NCC3=CC=CC=C3

DOS

IR

Vibrations