Geometry & MOs

Info

ID:

444222

PubChem CID:

135261761

Reduced:

FN6O6H41C42 (1)

Stoich.:

AB6C6D41E42 (1)

Weight, g/mol:

631.180187

ΔHf, kcal/mol:

-153.65

Dipole, Da:

8.62

IP(EA), eV:

 -8.77(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[(3Z)-3-[4-[3-[amino(methylsulfonyl)methyl]-5-fluorophenyl]indol-2-ylidene]-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]benzamide

Drug info:

PubChemData

Smile

C1CC2=C(C=CC(=C2)O)[C@H]([C@H]1C3=CC=C(C=C3)F)C4=CC=C(C=C4)OCCN5CCN(CC5)C6=NC=C(C=C6)OC7=CC(=O)N(N=C7)C8CCC(=O)NC8=O

DOS

IR

Vibrations