Geometry & MOs

Info

ID:

134222

PubChem CID:

51664230

Reduced:

N2O7H27C28 (1)

Stoich.:

A2B7C27D28 (1)

Weight, g/mol:

464.00147

ΔHf, kcal/mol:

-136.74

Dipole, Da:

5.71

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.803376

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[2-[(2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-1H-1,2,4-triazole-5-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)C)OCCCOC2=C(C=C(C=C2)/C=C/3\C(=O)N=C(N(C3=O)CC4=CC=CO4)[O-])OC

DOS

IR

Vibrations