Geometry & MOs

Info

ID:	151974
PubChem CID:	56310808
Reduced:	FN3O3C23H28 (1)
Stoich.:	AB3C3D23E28 (1)
Weight, g/mol:	468.248504
ΔH_f, kcal/mol:	-136.19
Dipole, Da:	4.59
IP(EA), eV:	-8.59(-0.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]-3-methylpiperazin-1-yl]benzoate

Drug info:

PubChemData

Smile

CC1CN(CCN1C(C)C(=O)NCC2=CC=C(C=C2)F)C3=CC=C(C=C3)C(=O)OC

DOS

IR

Vibrations