Geometry & MOs

Info

ID:

433385

PubChem CID:

135173522

Reduced:

ClSN4O4C29H33 (1)

Stoich.:

ABC4D4E29F33 (1)

Weight, g/mol:

756.291689

ΔHf, kcal/mol:

-121.22

Dipole, Da:

5.16

IP(EA), eV:

 -9.15(-0.76)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[2-[2-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenoxy]ethoxy]ethyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=C(C4O)C=C(C=C5)Cl)O

DOS

IR

Vibrations