Geometry & MOs

Info

ID:	412618
PubChem CID:	135085515
Reduced:	ClTiO4C39H44 (1)
Stoich.:	ABC4D39E44 (1)
Weight, g/mol:	301.897363
ΔH_f, kcal/mol:	-67.99
Dipole, Da:	8.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.903207
Charge, e:	0

Chem-info

IUPAC name:

tripotassium;phosphate;pentahydrate

Drug info:

PubChemData

Smile

[CH3-].CC.CC1(O[C@H]([C@@H](O1)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C(C4=CC=CC=C4)(C5=CC=CC=C5)O)C.[CH-]1C=CC=C1.Cl[Ti+]

DOS

IR

Vibrations