Geometry & MOs

Info

ID:	53314
PubChem CID:	14710306
Reduced:	NO2F3H22C23 (1)
Stoich.:	AB2C3D22E23 (1)
Weight, g/mol:	312.20893
ΔH_f, kcal/mol:	-160.93
Dipole, Da:	4.82
IP(EA), eV:	-8.86(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2Z)-7-hexyl-2-[(E)-3-phenylprop-2-enylidene]oxepan-3-one

Drug info:

PubChemData

Smile

CO[C@@](C1=CC=CC=C1)(C(=O)N[C@@]23CC=CC[C@@H]2C=C4C3C=CC=C4)C(F)(F)F

DOS

IR

Vibrations