Geometry & MOs

Info

ID:	217717
PubChem CID:	85088263
Reduced:	N2O3C9H12 (2)
Stoich.:	A2B3C9D12 (2)
Weight, g/mol:	396.196154
ΔH_f, kcal/mol:	-198.65
Dipole, Da:	7.2
IP(EA), eV:	-9.33(-0.87)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-[(3-butoxyphenyl)methyl]-2-(2-fluorophenyl)-2,3,4,5-tetrahydro-1H-purin-6-one

Drug info:

PubChemData

Smile

CC(C(=O)N1CCC(CC1)OCC(=O)O)NC(=O)C2=CC=C(C=C2)C(=NO)N

DOS

IR

Vibrations