Geometry & MOs

Info

ID:

441617

PubChem CID:

135237500

Reduced:

O3N5C28H31 (1)

Stoich.:

A3B5C28D31 (1)

Weight, g/mol:

579.295788

ΔHf, kcal/mol:

-2.68

Dipole, Da:

6.29

IP(EA), eV:

 -8.57(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[3-(3-cyanophenyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridin-3-yl]pyrrolo[2,3-b]pyridin-1-yl]ethyl 2-amino-3-methylpentanoate

Drug info:

PubChemData

Smile

CN1C=C(C2=C1N=CC(=C2)C3=CC(=CC(=C3)OC)N(C)C(=O)/C=C/CN(C)C)C4=CC(=NC=C4)OC

DOS

IR

Vibrations