Geometry & MOs

Info

ID:

228533

PubChem CID:

87565237

Reduced:

S3N6O8C54H58 (1)

Stoich.:

A3B6C8D54E58 (1)

Weight, g/mol:

426.093266

ΔHf, kcal/mol:

-74.91

Dipole, Da:

9.68

IP(EA), eV:

 -8.53(-2.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[6-[(6-cyclopentyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]acetamide

Drug info:

PubChemData

Smile

C1CN(C(C[C@H]1N(C2=CC=CC=C2)S(=O)(=O)C3=CC=CC4=C3N=CC=C4)CCCN(CC5=CC=CC=C5)CC6=CC=CC=C6)C(=O)O.C1CN(CCC1N(C2=CC=CC=C2)S(=O)(=O)C3=CC=CS3)C(=O)O

DOS

IR

Vibrations