Geometry & MOs

Info

ID:

322404

PubChem CID:

126670030

Reduced:

F3O3N7H15C18 (1)

Stoich.:

A3B3C7D15E18 (1)

Weight, g/mol:

344.246378

ΔHf, kcal/mol:

-91.88

Dipole, Da:

4.59

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.768519

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 3-[2-[1-(1-phenylethyl)azetidin-3-yl]ethyl]azetidine-1-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C(=O)N=[N+]=N)NCC2=NN(C=N2)C3=CC=C(C=C3)OC(F)(F)F

DOS

IR

Vibrations