Geometry & MOs

Info

ID:	404808
PubChem CID:	135071205
Reduced:	O3H16C17 (1)
Stoich.:	A3B16C17 (1)
Weight, g/mol:	276.162649
ΔH_f, kcal/mol:	-44.21
Dipole, Da:	5.14
IP(EA), eV:	-8.92(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S)-1-[[(1R)-1-phenylethyl]amino]but-3-enyl]benzonitrile

Drug info:

PubChemData

Smile

COC1=CC=CC=C1/C=C(/C=O)\C2=CC=CC=C2OC

DOS

IR

Vibrations