Geometry & MOs

Info

ID:

230218

PubChem CID:

87570443

Reduced:

O4F8N9H21C27 (1)

Stoich.:

A4B8C9D21E27 (1)

Weight, g/mol:

400.153541

ΔHf, kcal/mol:

-377.58

Dipole, Da:

6.68

IP(EA), eV:

 -9.28(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[5-[3-[[(2S)-2-amino-1-oxopropan-2-yl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid

Drug info:

PubChemData

Smile

C1CN(C[C@H]1[C@H](CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3)C5=NC=CC(=C5C#N)C(F)F.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations