Geometry & MOs

Info

ID:	308770
PubChem CID:	126522466
Reduced:	OF3N8H33C35 (1)
Stoich.:	AB3C8D33E35 (1)
Weight, g/mol:	391.154544
ΔH_f, kcal/mol:	11.95
Dipole, Da:	8.57
IP(EA), eV:	-8.84(-2.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-[5-(1-methylpyrazol-4-yl)-1,2-dihydroindazol-3-ylidene]-4-pyridin-3-ylpyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

C1CCN(C1)CCOC2=CC(=CC(=C2)C3=CC=NC4=N/C(=C/5\C6=CC(=NC=C6NN5)C7=CN=CC(=C7)CN8CCC(C8)(F)F)/C=C34)F

DOS

IR

Vibrations