Geometry & MOs

Info

ID:

228819

PubChem CID:

87565867

Reduced:

N2O2C25H25 (1)

Stoich.:

A2B2C25D25 (1)

Weight, g/mol:

296.110732

ΔHf, kcal/mol:

36.22

Dipole, Da:

5.05

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.644482

Charge, e:

 0

Chem-info

IUPAC name:

butane-1,4-diol;1-methoxypropane-1,2,3-tricarboxylic acid

Drug info:

PubChemData

Smile

CCC1=C2C(=CC=C1)OC(=[N+]2CC)C=CC=CC=CC=C3NC4=CC=CC=C4O3

DOS

IR

Vibrations