Geometry & MOs

Info

ID:	378837
PubChem CID:	134224938
Reduced:	FON3C21H26 (1)
Stoich.:	ABC3D21E26 (1)
Weight, g/mol:	454.13203
ΔH_f, kcal/mol:	6.53
Dipole, Da:	1.39
IP(EA), eV:	-8.05(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[1-(4-chloro-3-fluorocyclohepta-1,3,6-trien-1-yl)-2-hydroxyethyl]-4-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]pyridin-2-one

Drug info:

PubChemData

Smile

CCN=C(/C=C\N=C)C1=CC(=C)N(C=C1)C(CO)C2=CC(=C(CC2)C)F

DOS

IR

Vibrations