Geometry & MOs

Info

ID:	193775
PubChem CID:	78434627
Reduced:	O3N4C19H23 (1)
Stoich.:	A3B4C19D23 (1)
Weight, g/mol:	203.070819
ΔH_f, kcal/mol:	-2.89
Dipole, Da:	15.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.769481
Charge, e:	-1

Chem-info

IUPAC name:

4-oxo-6-phenylhex-5-enoate

Drug info:

PubChemData

Smile

C[NH+](C)C=CC1=C(C(=O)N=CN1CCC2=CC(=C(C=C2)OC)OC)C#N

DOS

IR

Vibrations