Geometry & MOs

Info

ID:

312498

PubChem CID:

126605929

Reduced:

OCl2N6C20H20 (1)

Stoich.:

AB2C6D20E20 (1)

Weight, g/mol:

447.213121

ΔHf, kcal/mol:

59.49

Dipole, Da:

6.13

IP(EA), eV:

 -8.69(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(Z)-amino-[2-methyl-6-(methylamino)-2H-pyridin-5-ylidene]methyl]-N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

Drug info:

PubChemData

Smile

C[C@@H](C1CC1)NC(=O)C2=CNC3=NC=C(N=C23)C(=N)C4=CC(=C(C=C4NC)Cl)Cl

DOS

IR

Vibrations