Geometry & MOs

Info

ID:	407624
PubChem CID:	135080373
Reduced:	BP2O3C10H24 (1)
Stoich.:	AB2C3D10E24 (1)
Weight, g/mol:	226.09938
ΔH_f, kcal/mol:	-195.09
Dipole, Da:	6.33
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755819
Charge, e:	0

Chem-info

IUPAC name:

2-(2-oxo-4-phenylbut-3-ynyl)cyclopentan-1-one

Drug info:

PubChemData

Smile

[B][P+](CC)(CC)C(C)P(=O)(OCC)OCC

DOS

IR

Vibrations