Geometry & MOs

Info

ID:

231642

PubChem CID:

87574363

Reduced:

O3N6C19H25 (1)

Stoich.:

A3B6C19D25 (1)

Weight, g/mol:

233.098669

ΔHf, kcal/mol:

-5.33

Dipole, Da:

4.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.772914

Charge, e:

 0

Chem-info

IUPAC name:

4-ethyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzothiazole-2,6-diamine

Drug info:

PubChemData

Smile

CC[N+]1(C(=C(NN1N2C(=C(N=N2)C(=O)C)C)CC(=O)O)C3=CC=CC=C3)CC

DOS

IR

Vibrations