Geometry & MOs

Info

ID:

169050

PubChem CID:

75059296

Reduced:

SN3O5C31H46 (1)

Stoich.:

AB3C5D31E46 (1)

Weight, g/mol:

541.268905

ΔHf, kcal/mol:

-200.31

Dipole, Da:

8.29

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755900

Charge, e:

 2

Chem-info

IUPAC name:

methyl 3-[[4-[methyl-[2-(4-methylpiperazine-1,4-diium-1-yl)acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate

Drug info:

PubChemData

Smile

CCCCCS(=O)(=O)C1=CC=CC(=C1)C(=O)NC(CC2=CC=CC=C2)C(C[NH2+]C(C)C(=O)NC3CCCCC3)O

DOS

IR

Vibrations