Geometry & MOs

Info

ID:	410964
PubChem CID:	135083768
Reduced:	NOC6H6 (2)
Stoich.:	ABC6D6 (2)
Weight, g/mol:	214.09938
ΔH_f, kcal/mol:	-9.11
Dipole, Da:	3.58
IP(EA), eV:	-9.07(-0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2-prop-2-enylphenyl)prop-2-ynyl acetate

Drug info:

PubChemData

Smile

C1COC(=O)N1/N=C/C=C/C2=CC=CC=C2

DOS

IR

Vibrations