Geometry & MOs

Info

ID:

447828

PubChem CID:

135286066

Reduced:

FSO3N8H29C32 (1)

Stoich.:

ABC3D8E29F32 (1)

Weight, g/mol:

535.213201

ΔHf, kcal/mol:

13.3

Dipole, Da:

8.61

IP(EA), eV:

 -8.4(-1.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(3Z)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolo[3,2-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-ol

Drug info:

PubChemData

Smile

CS(=O)(=O)NCC1=CC(=CC(=C1)F)C2=NC=CC3=N/C(=C\4/C5=C(NN4)N=CC(=C5)C6=CC(=CN=C6)NC(=O)C7CCCC7)/C=C32

DOS

IR

Vibrations