Geometry & MOs

Info

ID:	192808
PubChem CID:	78315133
Reduced:	O2N3C12H16 (1)
Stoich.:	A2B3C12D16 (1)
Weight, g/mol:	431.253255
ΔH_f, kcal/mol:	-17.71
Dipole, Da:	6.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.922113
Charge, e:	0

Chem-info

IUPAC name:

9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-pentyl-6,7,8,9a,10,10a-hexahydro-4aH-purino[7,8-a]pyrimidine-2,4-dione

Drug info:

PubChemData

Smile

CC(C1=NC2=CC=CC=C2[NH2+]1)NC(=O)COC

DOS

IR

Vibrations