Geometry & MOs

Info

ID:	413170
PubChem CID:	135086115
Reduced:	INOC13H14 (1)
Stoich.:	ABCD13E14 (1)
Weight, g/mol:	316.004627
ΔH_f, kcal/mol:	48.39
Dipole, Da:	4.54
IP(EA), eV:	-9.51(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

barium(2+);1-phenylethenolate;propan-2-olate

Drug info:

PubChemData

Smile

CCCCN(C1=CC=CC=C1I)C(=O)C#C

DOS

IR

Vibrations