Geometry & MOs

Info

ID:

444165

PubChem CID:

135261558

Reduced:

FSO3N8H29C31 (1)

Stoich.:

ABC3D8E29F31 (1)

Weight, g/mol:

583.180187

ΔHf, kcal/mol:

16.18

Dipole, Da:

2.06

IP(EA), eV:

 -8.58(-2.09)

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]propanamide

Drug info:

PubChemData

Smile

CCCCC(=O)NC1=CN=CC(=C1)C2=NC=C3C(=C2)/C(=C/4\C=C5C(=N4)C=CN=C5C6=CC(=CC(=C6)F)C(N)S(=O)(=O)C)/NN3

DOS

IR

Vibrations