Geometry & MOs

Info

ID:	167977
PubChem CID:	74907780
Reduced:	N3O3Cl4H13C17 (1)
Stoich.:	A3B3C4D13E17 (1)
Weight, g/mol:	465.144847
ΔH_f, kcal/mol:	-68.98
Dipole, Da:	3.87
IP(EA), eV:	-9.15(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[1-(4-fluorophenyl)-4-oxopyrazolo[3,4-d]pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1Cl)Cl)C=NNC(=O)CNC(=O)COC2=C(C=C(C=C2)Cl)Cl

DOS

IR

Vibrations