Geometry & MOs

Info

ID:

228392

PubChem CID:

87564183

Reduced:

BrON3C30H38 (1)

Stoich.:

ABC3D30E38 (1)

Weight, g/mol:

556.147507

ΔHf, kcal/mol:

-16.49

Dipole, Da:

3.61

IP(EA), eV:

 -9.35(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(4-cyclopropylpiperazin-1-yl)-N-[5-fluoro-6-[[6-(oxetan-3-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]acetamide

Drug info:

PubChemData

Smile

C1CCC(CC1)[C@@]2(C[C@@H](CCN2C=O)C3=CC=CC=C3)[C@@H]4CNC[C@]45CCCC6=C5C=CC(=N6)Br

DOS

IR

Vibrations