Geometry & MOs

Info

ID:

194711

PubChem CID:

78579927

Reduced:

BrClS2N3O5H21C32 (1)

Stoich.:

ABC2D3E5F21G32 (1)

Weight, g/mol:

705.121512

ΔHf, kcal/mol:

-86.61

Dipole, Da:

2.74

IP(EA), eV:

 -8.77(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C=CC=C2NC(=O)COC3=C(C=C(C=C3)Cl)[C@@H]4C5C(C(=O)N(C5=O)C6=CC=C(C=C6)Br)SC7=C4SC(=O)N7

DOS

IR

Vibrations