Geometry & MOs

Info

ID:	167069
PubChem CID:	74775721
Reduced:	NO4H17C18 (1)
Stoich.:	AB4C17D18 (1)
Weight, g/mol:	400.185903
ΔH_f, kcal/mol:	-46.92
Dipole, Da:	6.12
IP(EA), eV:	-9.28(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1,3-dimethyl-2,6-dioxo-8-(4-phenylpiperazin-1-yl)-4,5-dihydropurin-7-yl]acetic acid

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)COC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-])C

DOS

IR

Vibrations