Geometry & MOs

Info

ID:	224839
PubChem CID:	85446390
Reduced:	ClBr2O5H21C32 (1)
Stoich.:	AB2C5D21E32 (1)
Weight, g/mol:	140.047344
ΔH_f, kcal/mol:	-88.85
Dipole, Da:	4.73
IP(EA), eV:	-8.88(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-ethynyl-4-hydroxyoxan-2-one

Drug info:

PubChemData

Smile

CC(C(=O)C)C1(C(=O)C(=C2C(=CC3=C(O2)C=CC4=C3C=CC(=C4)Br)C15CC6=C(O5)C=CC7=C6C=CC(=C7)Br)Cl)O

DOS

IR

Vibrations