Geometry & MOs

Info

ID:

439700

PubChem CID:

135229503

Reduced:

NO2H47C72 (1)

Stoich.:

AB2C47D72 (1)

Weight, g/mol:

666.290072

ΔHf, kcal/mol:

217.01

Dipole, Da:

1.94

IP(EA), eV:

 -7.85(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(3S)-3-[[[3-(4-fluorophenyl)-1H-indazol-5-yl]amino]methoxymethyl]-3-methylsulfanylpyrrolidin-1-yl]-1-[1-(5-pyrimidin-2-ylpyridin-2-yl)piperidin-4-yl]ethanone

Drug info:

PubChemData

Smile

CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC=C(C=C4)C5=CC6=C(C=C5)OC7=CC=CC=C76)C8=CC=C(C=C8)C9=CC1=C(C=C9)C2=CC=CC=C2C11C2=C(C3=CC=CC=C3C=C2)OC2=C1C=CC1=CC=CC=C12)C

DOS

IR

Vibrations