Geometry & MOs

Info

ID:

233604

PubChem CID:

91145632

Reduced:

FO2C19H23 (1)

Stoich.:

AB2C19D23 (1)

Weight, g/mol:

679.11869

ΔHf, kcal/mol:

-128.21

Dipole, Da:

2.18

IP(EA), eV:

 -9.48(-0.35)

Spin(Sz, S2):

 None, None

Charge, e:

 1

Chem-info

IUPAC name:

3-[2-[2-[2-chloro-3-[2-[3-[3-(trioxidanylsulfanyloxy)propyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propyl hydrogen sulfate

Drug info:

PubChemData

Smile

C[C@H]1C2CCC(=CC3=CC=CC=C3F)C(=O)[C@]2(CCC1O)C

DOS

IR

Vibrations