Geometry & MOs

Info

ID:	181817
PubChem CID:	76798636
Reduced:	ClO3N4C26H35 (1)
Stoich.:	AB3C4D26E35 (1)
Weight, g/mol:	577.130194
ΔH_f, kcal/mol:	-117.37
Dipole, Da:	3.07
IP(EA), eV:	-9.26(-0.45)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

1-[3-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]tetrazol-2-yl]propyl]-3-butyl-8-chloropurin-3-ium-2,6-dione

Drug info:

PubChemData

Smile

CCCCCN1C2C(CC(=N2)Cl)C(=O)N(C1=O)CCCCN3CCC(C3=O)CC4=CC=CC=C4

DOS

IR

Vibrations