Geometry & MOs

Info

ID:

268022

PubChem CID:

103596449

Reduced:

Cl2S2N3O6H23C30 (1)

Stoich.:

A2B2C3D6E23F30 (1)

Weight, g/mol:

723.093247

ΔHf, kcal/mol:

-155.39

Dipole, Da:

3.53

IP(EA), eV:

 -8.7(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(8S)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[C@@H]2C3C(C(=O)N(C3=O)C4=CC=C(C=C4)Cl)SC5=C2SC(=O)N5CC(=O)NC6=CC=C(C=C6)Cl)OC

DOS

IR

Vibrations