Geometry & MOs

Info

ID:

168849

PubChem CID:

75027190

Reduced:

NO8C25H27 (2)

Stoich.:

AB8C25D27 (2)

Weight, g/mol:

683.977492

ΔHf, kcal/mol:

-545.58

Dipole, Da:

8.28

IP(EA), eV:

 -9.87(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-chloro-N-[5-[6-(2,4-dichloro-5-fluorophenyl)-7-[(3-nitrophenyl)methylidene]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl]-4-phenylthiophen-2-yl]acetamide

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)NC8CCOC8=O

DOS

IR

Vibrations