Geometry & MOs

Info

ID:	426526
PubChem CID:	135144665
Reduced:	ClBr2O3N5C13H16 (1)
Stoich.:	AB2C3D5E13F16 (1)
Weight, g/mol:	332.221226
ΔH_f, kcal/mol:	-20.83
Dipole, Da:	6.32
IP(EA), eV:	-9.25(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-ethyl-2-[4-(1H-pyrazol-5-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

Drug info:

PubChemData

Smile

C1CN(CCN1)C2=NC3=C(C(=C(C=C3N2CCO)Br)Br)[N+](=O)[O-].Cl

DOS

IR

Vibrations