Geometry & MOs

Info

ID:

447942

PubChem CID:

135287045

Reduced:

OSN9H23C26 (1)

Stoich.:

ABC9D23E26 (1)

Weight, g/mol:

589.271385

ΔHf, kcal/mol:

181.66

Dipole, Da:

11.99

IP(EA), eV:

 -8.35(-2.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[(3E)-3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]pyrrolo[2,3-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]cyclobutanecarboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C2=CN=CC3=N/C(=C\4/C5=C(C=CC(=N5)C6=CC(=CN=C6)NC(=O)CN(C)C)NN4)/N=C23

DOS

IR

Vibrations