Geometry & MOs

Info

ID:	413886
PubChem CID:	135086837
Reduced:	O2C15H16 (1)
Stoich.:	A2B15C16 (1)
Weight, g/mol:	331.178358
ΔH_f, kcal/mol:	-21.94
Dipole, Da:	2.18
IP(EA), eV:	-9.05(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3E)-3-[(4-methoxyphenyl)methylidene]-2-oxoazepane-1-carboxylate

Drug info:

PubChemData

Smile

CCC1=C2[C@@H]([C@@H](OC2=CC=C1)C/C=C/C#C)O

DOS

IR

Vibrations