Geometry & MOs

Info

ID:

378871

PubChem CID:

134224973

Reduced:

S2N6O6H22C23 (1)

Stoich.:

A2B6C6D22E23 (1)

Weight, g/mol:

494.119481

ΔHf, kcal/mol:

-118.1

Dipole, Da:

5.27

IP(EA), eV:

 -9.07(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[1-(4-methylphenyl)sulfinylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]-1-methylsulfanylazetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2N=CC=C3)C4=NC=CC(=N4)NC5(CN(C5)S(=O)(=O)C)C(=O)O

DOS

IR

Vibrations