Geometry & MOs

Info

ID:

439686

PubChem CID:

135229488

Reduced:

NOH51C83 (1)

Stoich.:

ABC51D83 (1)

Weight, g/mol:

559.218801

ΔHf, kcal/mol:

327.72

Dipole, Da:

0.81

IP(EA), eV:

 -8.1(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3R)-3-[3-[[3-(2-methylpyridin-4-yl)-1H-indazol-5-yl]amino]oxiran-2-yl]pyrrolidin-1-yl]-1-[1-(1,3-thiazol-2-yl)piperidin-4-yl]ethanethione

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C3=CC=CC=C3C4=C2C=C(C=C4)N(C5=CC6=C(C=C5)C7=CC=CC=C7C68C9=CC=CC=C9C1=CC=CC=C81)C1=CC=CC2=C1C1=CC=CC=C1C21C2=C(C3=CC=CC=C3C=C2)OC2=C1C=CC1=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations