Geometry & MOs

Info

ID:

439698

PubChem CID:

135229501

Reduced:

NO2H43C70 (1)

Stoich.:

AB2C43D70 (1)

Weight, g/mol:

533.257295

ΔHf, kcal/mol:

243.5

Dipole, Da:

1.58

IP(EA), eV:

 -8.22(-0.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-hydroxy-2-[1-(1,3-thiazol-2-yl)piperidin-4-yl]ethyl]-N-[3-(2-methylpyridin-4-yl)-3a,4-dihydro-1H-indazol-5-yl]pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2(C3=C(C4=CC=CC=C42)C(=CC=C3)N(C5=CC6=C(C=C5)OC7=CC=CC=C76)C8=CC=CC9=C8C1=CC=CC=C1C91C2=C(C3=CC=CC=C3C=C2)OC2=C1C=CC1=CC=CC=C12)C1=CC=CC=C1

DOS

IR

Vibrations