Geometry & MOs

Info

ID:

447837

PubChem CID:

135286169

Reduced:

FON7H24C29 (1)

Stoich.:

ABC7D24E29 (1)

Weight, g/mol:

632.175436

ΔHf, kcal/mol:

112.67

Dipole, Da:

4.82

IP(EA), eV:

 -8.61(-2.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CCN(C1)CC2=CC(=CN=C2)C3=CC\4=C(NN/C4=C\5/C=C6C(=N5)C=CN=C6C7=CC(=CC(=C7)F)O)N=C3

DOS

IR

Vibrations