Geometry & MOs

Info

ID:	299205
PubChem CID:	117679195
Reduced:	O2F5N5H16C17 (1)
Stoich.:	A2B5C5D16E17 (1)
Weight, g/mol:	317.023705
ΔH_f, kcal/mol:	-270.05
Dipole, Da:	4.82
IP(EA), eV:	-9.24(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid

Drug info:

PubChemData

Smile

C1[C@H]2CN([C@@H]1CO2)C3=NC(=NC(=C3)C4=CC(=C(N=C4)N)OC(F)F)CC(F)(F)F

DOS

IR

Vibrations