Geometry & MOs

Info

ID:	447952
PubChem CID:	135287103
Reduced:	OSN7H13C21 (1)
Stoich.:	ABC7D13E21 (1)
Weight, g/mol:	411.191992
ΔH_f, kcal/mol:	196.58
Dipole, Da:	11.49
IP(EA), eV:	-8.63(-2.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-[4-(4-methylpiperazin-1-yl)pyrrolo[2,3-c]pyridin-2-ylidene]-5-pyrimidin-5-yl-1,2-dihydropyrazolo[3,4-b]pyridine

Drug info:

PubChemData

Smile

C1=CSC(=C1)C2=CN=CC3=N/C(=C\4/C5=C(C=CC(=N5)C6=CC(=CN=C6)O)NN4)/N=C23

DOS

IR

Vibrations