Geometry & MOs

Info

ID:

227873

PubChem CID:

87562801

Reduced:

N2O2C5H6 (2)

Stoich.:

A2B2C5D6 (2)

Weight, g/mol:

627.133268

ΔHf, kcal/mol:

-91.88

Dipole, Da:

7.44

IP(EA), eV:

 -9.67(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine;methyl 4-[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]benzoate

Drug info:

PubChemData

Smile

[C-]#[N+][C@H]1[C@@H]([C@H](O[C@H]1NC2=CC=NC(=O)N2)CO)O

DOS

IR

Vibrations