Geometry & MOs

Info

ID:	166920
PubChem CID:	74754959
Reduced:	O3N6C26H33 (1)
Stoich.:	A3B6C26D33 (1)
Weight, g/mol:	476.253589
ΔH_f, kcal/mol:	-34.85
Dipole, Da:	5.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794468
Charge, e:	0

Chem-info

IUPAC name:

8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)CN2C3C(N=C2C[NH+]4CCN(CC4)C5=CC=C(C=C5)OC)N(C(=O)NC3=O)C

DOS

IR

Vibrations