Geometry & MOs

Info

ID:

447982

PubChem CID:

135287322

Reduced:

FO2N9H32C37 (1)

Stoich.:

AB2C9D32E37 (1)

Weight, g/mol:

591.287035

ΔHf, kcal/mol:

115.75

Dipole, Da:

10.31

IP(EA), eV:

 -8.65(-2.21)

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]-3-methylbutanamide

Drug info:

PubChemData

Smile

C1CCN(C1)CCOC2=CC(=CC(=C2)C3=CN=CC4=N/C(=C\5/C6=C(C=CC(=N6)C7=CC(=CN=C7)NC(=O)CC8=CC=CC=C8)NN5)/N=C34)F

DOS

IR

Vibrations