Geometry & MOs

Info

ID:	79177
PubChem CID:	49747233
Reduced:	FN4O4C25H25 (1)
Stoich.:	AB4C4D25E25 (1)
Weight, g/mol:	509.218681
ΔH_f, kcal/mol:	-29.88
Dipole, Da:	4.65
IP(EA), eV:	-8.61(-1.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]acetamide

Drug info:

PubChemData

Smile

C1CN(CCN1C2=CC=C(C=C2)F)C(CNC(=O)/C=C/C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CO4

DOS

IR

Vibrations