Geometry & MOs

Info

ID:	425875
PubChem CID:	135128728
Reduced:	NOH17C18 (1)
Stoich.:	ABC17D18 (1)
Weight, g/mol:	338.196743
ΔH_f, kcal/mol:	26.64
Dipole, Da:	5.91
IP(EA), eV:	-8.58(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-methyl-6-N-[4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine

Drug info:

PubChemData

Smile

CC1=C(NC2=CC=CC=C2C1=O)/C=C/C3CC=CC=C3

DOS

IR

Vibrations