Geometry & MOs

Info

ID:

392538

PubChem CID:

135017117

Reduced:

O3N4H13C14 (1)

Stoich.:

A3B4C13D14 (1)

Weight, g/mol:

451.07605

ΔHf, kcal/mol:

-31.36

Dipole, Da:

4.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.850508

Charge, e:

 0

Chem-info

IUPAC name:

potassium;2-[3-bromopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-ethoxy-3-phenylprop-1-en-1-olate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C(=O)O)NC2=C3C(=NC([NH2+]2)O)C=CC=N3

DOS

IR

Vibrations