Geometry & MOs

Info

ID:

439729

PubChem CID:

135229532

Reduced:

NOH43C70 (1)

Stoich.:

ABC43D70 (1)

Weight, g/mol:

573.234451

ΔHf, kcal/mol:

275.01

Dipole, Da:

1.21

IP(EA), eV:

 -8.0(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-(2-methylpyridin-4-yl)-3a,4-dihydro-1H-indazol-5-yl]-2-[(3R)-1-[2-sulfanylidene-2-[1-(1,3-thiazol-2-yl)piperidin-4-yl]ethyl]pyrrolidin-3-yl]prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=CC=C2N(C3=CC=CC4=C3C5=CC=CC=C5C46C7=C(C8=CC=CC=C8C=C7)OC9=C6C=CC1=CC=CC=C19)C1=CC=CC2=C1C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=CC=C12

DOS

IR

Vibrations