Geometry & MOs

Info

ID:

427386

PubChem CID:

135158031

Reduced:

N7O18H146C154 (1)

Stoich.:

A7B18C146D154 (1)

Weight, g/mol:

476.183503

ΔHf, kcal/mol:

-239.96

Dipole, Da:

6.81

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.621737

Charge, e:

 0

Chem-info

IUPAC name:

[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-acetyloxybutoxy)benzoate

Drug info:

PubChemData

Smile

CC(C)COC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OCC(CN3C4=C(C5=NN(N=C5C(=C4[N-]3)C6=CC=C(C=C6)N(C7=CC=CC=C7)C8=CC=CC=C8)CC(COC9=CC=C(C=C9)C1=CC=C(C=C1)C(=O)OCC(C)C)(COC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)OCC(C)C)COC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)OCC(C)C)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1)(COC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)OCC(C)C)COC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)OCC(C)C

DOS

IR

Vibrations