Geometry & MOs

Info

ID:	391231
PubChem CID:	135003689
Reduced:	ClN3O5H12C14 (1)
Stoich.:	AB3C5D12E14 (1)
Weight, g/mol:	216.151415
ΔH_f, kcal/mol:	-89.26
Dipole, Da:	1.22
IP(EA), eV:	-9.63(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E,2S)-2,5,5-trimethyl-1-phenylhex-3-en-1-one

Drug info:

PubChemData

Smile

CCOC(=O)[C@@H](C#N)[C@]1(C2=C(C(=CC=C2)Cl)NC1=O)C[N+](=O)[O-]

DOS

IR

Vibrations