Geometry & MOs

Info

ID:	181675
PubChem CID:	76773900
Reduced:	PSiB3O9C16H31 (1)
Stoich.:	ABC3D9E16F31 (1)
Weight, g/mol:	245.141579
ΔH_f, kcal/mol:	-306.89
Dipole, Da:	8.4
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.784195
Charge, e:	0

Chem-info

IUPAC name:

ethyl 4-(2-azabicyclo[2.2.1]heptan-2-yl)benzoate

Drug info:

PubChemData

Smile

[B][B]C1CC(C(O1)COP(=O)(O)OC2C(OC(C2O[Si](C)(C)C(C)(C)C)[B])CO)O

DOS

IR

Vibrations