Geometry & MOs

Info

ID:

143712

PubChem CID:

53252246

Reduced:

ClFSO2N5H15C18 (1)

Stoich.:

ABCD2E5F15G18 (1)

Weight, g/mol:

702.14719

ΔHf, kcal/mol:

-47.96

Dipole, Da:

5.98

IP(EA), eV:

 -9.06(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

potassium;(2E)-1-but-3-enyl-2-[[(3E)-3-[(1-but-3-enyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindole-5-sulfonate

Drug info:

PubChemData

Smile

C1CN(CCN1C2=C(C=C(C=C2)Cl)F)C3=NC=CC(=N3)/C=C\4/C(=O)NC(=O)S4

DOS

IR

Vibrations