Geometry & MOs

Info

ID:	164916
PubChem CID:	74471820
Reduced:	ClFO2N3C25H25 (1)
Stoich.:	ABC2D3E25F25 (1)
Weight, g/mol:	311.19574
ΔH_f, kcal/mol:	-87.49
Dipole, Da:	3.51
IP(EA), eV:	-8.77(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	2

Chem-info

IUPAC name:

[3-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)-2-hydroxypropyl]-diethylazanium

Drug info:

PubChemData

Smile

CC1=CN=C(C=C1)NC(=O)C2=C(N=C3CC(CC(=O)C3C2C4=C(C=CC=C4Cl)F)(C)C)C

DOS

IR

Vibrations