Geometry & MOs

Info

ID:	180953
PubChem CID:	76710432
Reduced:	ClOF2N5C18H18 (1)
Stoich.:	ABC2D5E18F18 (1)
Weight, g/mol:	401.141866
ΔH_f, kcal/mol:	-39.69
Dipole, Da:	3.17
IP(EA), eV:	-9.17(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(4-chloro-2-fluoro-5-methylphenyl)-2-methylpiperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone

Drug info:

PubChemData

Smile

CN1C(=CC=N1)C2=C(CC(=N2)C(=O)NC(CC3=CC(=C(C=C3)F)F)CN)Cl

DOS

IR

Vibrations