Geometry & MOs

Info

ID:	191919
PubChem CID:	78200874
Reduced:	O5C22H26 (1)
Stoich.:	A5B22C26 (1)
Weight, g/mol:	429.237604
ΔH_f, kcal/mol:	-217.28
Dipole, Da:	6.03
IP(EA), eV:	-9.11(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-(azepan-1-yl)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione

Drug info:

PubChemData

Smile

CC(=O)OC1=C(C2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C)OC(=O)C

DOS

IR

Vibrations