Geometry & MOs

Info

ID:

308736

PubChem CID:

126522432

Reduced:

FSO2N8H19C25 (1)

Stoich.:

ABC2D8E19F25 (1)

Weight, g/mol:

543.249507

ΔHf, kcal/mol:

97.96

Dipole, Da:

6.53

IP(EA), eV:

 -8.96(-2.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[(3E)-3-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-c]pyridin-5-yl]pyridin-3-yl]-2-phenylacetamide

Drug info:

PubChemData

Smile

CS(=O)(=O)NCC1=CC(=CC(=C1)F)C2=CC=NC3=N/C(=C/4\C5=CC(=NC=C5NN4)C6=CN=CN=C6)/C=C23

DOS

IR

Vibrations