Geometry & MOs

Info

ID:	441354
PubChem CID:	135234308
Reduced:	BrNF3H5C10 (1)
Stoich.:	ABC3D5E10 (1)
Weight, g/mol:	352.097855
ΔH_f, kcal/mol:	-105.38
Dipole, Da:	1.7
IP(EA), eV:	-9.85(-1.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4R)-2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-prop-2-ynylcyclopentane-1,3-dione

Drug info:

PubChemData

Smile

C1=CC2=NC=CC(=C2C=C1Br)C(F)(F)F

DOS

IR

Vibrations