Geometry & MOs

Info

ID:	449353
PubChem CID:	135297874
Reduced:	FN6O8C30H35 (1)
Stoich.:	AB6C8D30E35 (1)
Weight, g/mol:	384.23006
ΔH_f, kcal/mol:	-246.15
Dipole, Da:	7.57
IP(EA), eV:	-9.31(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

octyl 4-[2-(3-methylphenoxy)ethoxy]benzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C2=CN(N=N2)[C@H]3[C@H]([C@H](O[C@H]([C@H]3O)CO)C[C@H]4[C@H]([C@H]([C@H]([C@H](O4)CO)O)N5C=C(N=N5)C6=CC(=CC=C6)[18F])O)O

DOS

IR

Vibrations