Geometry & MOs

Info

ID:

230060

PubChem CID:

87569982

Reduced:

ClSO2F3N3H13C21 (1)

Stoich.:

ABC2D3E3F13G21 (1)

Weight, g/mol:

724.196783

ΔHf, kcal/mol:

-130.56

Dipole, Da:

5.88

IP(EA), eV:

 -9.45(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-chloro-6-[(3S)-3-[(1S)-2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)S(=O)(=O)NC2=C(N=CC(=C2)C3=CC4=C(C=C3)N=CC=C4)Cl)C(F)(F)F

DOS

IR

Vibrations