Geometry & MOs

Info

ID:	413962
PubChem CID:	135086914
Reduced:	IO2C23H33 (1)
Stoich.:	AB2C23D33 (1)
Weight, g/mol:	420.02224
ΔH_f, kcal/mol:	-34.27
Dipole, Da:	9.01
IP(EA), eV:	-9.88(-1.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-methyl-3-phenylmethoxybut-1-ynyl)-1lambda3,2-benziodoxol-3-one

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCC#CI1C2=CC=CC=C2C(=O)O1

DOS

IR

Vibrations