Geometry & MOs

Info

ID:

427179

PubChem CID:

135155883

Reduced:

O2F7N9H26C34 (1)

Stoich.:

A2B7C9D26E34 (1)

Weight, g/mol:

749.279567

ΔHf, kcal/mol:

-257.14

Dipole, Da:

9.42

IP(EA), eV:

 -9.59(-1.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[(3R)-1-[8-fluoro-6-[1-(4-methylphenyl)sulfonyl-5-(pyridin-3-ylmethylcarbamoyl)pyrrolo[2,3-b]pyridin-3-yl]quinolin-4-yl]piperidin-3-yl]carbamate

Drug info:

PubChemData

Smile

C1C2=CN=C(N=C2CN1C(=O)C3=C(C=CC(=C3)CN4C(=O)[C@@](N=C4N)(CCCC(F)(F)F)C5=CC=C(C=C5)F)C(F)(F)F)C6=CN7C(=NC=N7)C=C6

DOS

IR

Vibrations