Geometry & MOs

Info

ID:

447011

PubChem CID:

135279535

Reduced:

SN5O5C32H47 (1)

Stoich.:

AB5C5D32E47 (1)

Weight, g/mol:

834.24356

ΔHf, kcal/mol:

-154.95

Dipole, Da:

4.83

IP(EA), eV:

 -7.09(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(2S)-3-[3-fluoro-4-[3-iodo-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]-1-oxo-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N[C@@H](CC1=NC=C(C=C1)OC2=C3C=CN(C3=NC=C2)COCCS(C)(C)C)C(=O)NC4CCCCC4

DOS

IR

Vibrations