Geometry & MOs

Info

ID:	413128
PubChem CID:	135086072
Reduced:	FO3H17C22 (1)
Stoich.:	AB3C17D22 (1)
Weight, g/mol:	358.00659
ΔH_f, kcal/mol:	-90.75
Dipole, Da:	3.2
IP(EA), eV:	-9.61(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(7-hydroxyhept-1-ynyl)-1lambda3,2-benziodoxol-3-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C(C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)F

DOS

IR

Vibrations