Geometry & MOs

Info

ID:	193320
PubChem CID:	78375627
Reduced:	O2N3C11H14 (1)
Stoich.:	A2B3C11D14 (1)
Weight, g/mol:	437.161853
ΔH_f, kcal/mol:	-21.7
Dipole, Da:	13.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.885589
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chlorophenyl)methyl]-6-(3,5-dimethylphenyl)-4-methyl-4a,7,8,9a-tetrahydropurino[7,8-a]imidazole-1,3-dione

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)[NH2+]C(=N2)CCC(C(=O)[O-])[NH3+]

DOS

IR

Vibrations