Geometry & MOs

Info

ID:

447859

PubChem CID:

135286394

Reduced:

SO2N6H18C25 (1)

Stoich.:

AB2C6D18E25 (1)

Weight, g/mol:

549.194694

ΔHf, kcal/mol:

135.03

Dipole, Da:

10.34

IP(EA), eV:

 -8.62(-2.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[(3Z)-3-[4-(5-acetylthiophen-2-yl)pyrrolo[3,2-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[3,4-b]pyridin-5-yl]pyridin-3-yl]-3,3-dimethylbutanamide

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(S1)C2=NC=CC3=N/C(=C\4/C5=C(NN4)N=CC(=C5)C6=CC(=CN=C6)OC)/C=C32

DOS

IR

Vibrations