Geometry & MOs

Info

ID:

427299

PubChem CID:

135156722

Reduced:

ClFN5O9H23C27 (1)

Stoich.:

ABC5D9E23F27 (1)

Weight, g/mol:

684.234174

ΔHf, kcal/mol:

-307.44

Dipole, Da:

9.15

IP(EA), eV:

 -9.3(-1.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]benzoyl]-5-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

C1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)CC(C(=O)O)(C(=O)O)OC[C@@H]3[C@H]([C@@H]([C@@H](O3)N4C=NC5=C(N=C(N=C54)Cl)N)F)O

DOS

IR

Vibrations