Geometry & MOs

Info

ID:

447910

PubChem CID:

135286741

Reduced:

SO2N7H27C31 (1)

Stoich.:

AB2C7D27E31 (1)

Weight, g/mol:

550.291706

ΔHf, kcal/mol:

111.73

Dipole, Da:

3.62

IP(EA), eV:

 -8.86(-2.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(S1)C2=CN=CC3=N/C(=C/4\C5=CC(=NC=C5NN4)C6=CC(=CN=C6)NC(=O)C7CCCCC7)/C=C23

DOS

IR

Vibrations