Geometry & MOs

Info

ID:

228750

PubChem CID:

87565668

Reduced:

ClSF3N3O5C23H24 (1)

Stoich.:

ABC3D3E5F23G24 (1)

Weight, g/mol:

180.099774

ΔHf, kcal/mol:

-279.87

Dipole, Da:

7.85

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.769195

Charge, e:

 0

Chem-info

IUPAC name:

butane-1,4-diol;2-methoxyacetic acid

Drug info:

PubChemData

Smile

CC1(C(=O)N(C(=O)[N+]1(CC2=CC=NC=C2)OC(=O)C(F)(F)F)C3=CC(=C(C=C3)SCCCOC)Cl)C

DOS

IR

Vibrations