Geometry & MOs

Info

ID:

444192

PubChem CID:

135261650

Reduced:

ClO6N8C44H53 (1)

Stoich.:

AB6C8D44E53 (1)

Weight, g/mol:

657.322752

ΔHf, kcal/mol:

-173.06

Dipole, Da:

7.19

IP(EA), eV:

 -8.64(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-cyclohexyl-N-[5-[(3Z)-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]indol-2-ylidene]-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]acetamide

Drug info:

PubChemData

Smile

CC1NC2=C(C=CC=C2OCCCCCN3CCN(CC3)C4=NC=C(C=C4)C(=O)NC5C(C(C5(C)C)OC6=CC(=C(C=C6)C#N)Cl)(C)C)C(=O)N1C7CCC(=O)NC7=O

DOS

IR

Vibrations