Geometry & MOs

Info

ID:

166732

PubChem CID:

74726682

Reduced:

N2O7H25C27 (1)

Stoich.:

A2B7C25D27 (1)

Weight, g/mol:

463.132768

ΔHf, kcal/mol:

-140.86

Dipole, Da:

3.62

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.142378

Charge, e:

 -1

Chem-info

IUPAC name:

[1-(4,5-dimethyl-1,3-thiazol-2-yl)-2-(3-ethoxy-4-hydroxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methylphenyl)methanolate

Drug info:

PubChemData

Smile

COC1=C(C(=C(C=C1)C2N3C(CC(=N3)C4=CC(=CC=C4)OC)C5=C(O2)C(=CC=C5)OC)C(=O)[O-])OC

DOS

IR

Vibrations