Geometry & MOs

Info

ID:

433318

PubChem CID:

135173455

Reduced:

BrN3O3C20H24 (1)

Stoich.:

AB3C3D20E24 (1)

Weight, g/mol:

723.281458

ΔHf, kcal/mol:

-34.08

Dipole, Da:

5.14

IP(EA), eV:

 -8.76(-0.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid

Drug info:

PubChemData

Smile

CC1C=NC=CC1C2=NN(C=C2Br)C3=CC=C(C=C3)OCCOCCCO

DOS

IR

Vibrations