Geometry & MOs

Info

ID:	26295
PubChem CID:	643855
Reduced:	NSO5C19H25 (1)
Stoich.:	ABC5D19E25 (1)
Weight, g/mol:	246.06808
ΔH_f, kcal/mol:	-179.77
Dipole, Da:	5.19
IP(EA), eV:	-9.69(-0.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3E)-3-(3-phenylprop-2-ynylidene)-2-benzofuran-1-one

Drug info:

PubChemData

Smile

CCCC(=O)O/C(=C/CC)/C1=N[C@H]([C@H](O1)C)S(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations