Geometry & MOs

Info

ID:

447014

PubChem CID:

135279547

Reduced:

FO2N6C23H25 (1)

Stoich.:

AB2C6D23E25 (1)

Weight, g/mol:

708.23563

ΔHf, kcal/mol:

-21.14

Dipole, Da:

3.84

IP(EA), eV:

 -8.75(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-3-[4-[3-bromo-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC1CN(CCN1C)C(=O)[C@H](CC2=CC(=C(C=C2)OC3=C4C(=CNC4=NC=C3)C#N)F)N

DOS

IR

Vibrations