Geometry & MOs

Info

ID:

447010

PubChem CID:

135279528

Reduced:

BrFSN5O5C38H49 (1)

Stoich.:

ABCD5E5F38G49 (1)

Weight, g/mol:

613.329791

ΔHf, kcal/mol:

-166.38

Dipole, Da:

7.44

IP(EA), eV:

 -6.93(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-1-(cyclohexylamino)-1-oxo-3-[5-[1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxypyridin-2-yl]propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)OC2=C3C(=CN(C3=NC=C2)COCCS(C)(C)C)Br)F)C(=O)N4CCN(CC4)CC5=CC=CC=C5

DOS

IR

Vibrations