Geometry & MOs

Info

ID:	245770
PubChem CID:	103023893
Reduced:	BrON2H15C17 (1)
Stoich.:	ABC2D15E17 (1)
Weight, g/mol:	261.184112
ΔH_f, kcal/mol:	41.37
Dipole, Da:	3.91
IP(EA), eV:	-9.32(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(8-azabicyclo[3.2.1]octan-3-yl)-4-(1-methylpyrazol-4-yl)butan-2-one

Drug info:

PubChemData

Smile

CN1C=C(C=N1)CCC(=O)C2=CC3=C(C=C2)C=C(C=C3)Br

DOS

IR

Vibrations