Geometry & MOs

Info

ID:

141985

PubChem CID:

52962559

Reduced:

BrO5N6C22H22 (1)

Stoich.:

AB5C6D22E22 (1)

Weight, g/mol:

499.05653

ΔHf, kcal/mol:

-74.51

Dipole, Da:

4.27

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.181581

Charge, e:

 0

Chem-info

IUPAC name:

N-(6-bromo-7aH-1,3-benzothiazol-2-ylidene)-1-hexyl-2-hydroxy-4-oxoquinoline-3-carboxamide

Drug info:

PubChemData

Smile

CN1C2=C(C(=O)NC1=O)[N+](=C(N2)NN/C=C/3\C=CC=CC3=O)CC(COC4=CC=C(C=C4)Br)O

DOS

IR

Vibrations