Geometry & MOs

Info

ID:

268021

PubChem CID:

103596434

Reduced:

BrS2N3O6H24C30 (1)

Stoich.:

AB2C3D6E24F30 (1)

Weight, g/mol:

655.040533

ΔHf, kcal/mol:

-137.68

Dipole, Da:

6.06

IP(EA), eV:

 -8.52(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations