Geometry & MOs

Info

ID:	227390
PubChem CID:	87561620
Reduced:	ClOH15C25 (1)
Stoich.:	ABC15D25 (1)
Weight, g/mol:	246.125594
ΔH_f, kcal/mol:	67.18
Dipole, Da:	3.33
IP(EA), eV:	-8.26(-1.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(4,5-dihydro-3H-1,2-benzodioxepin-7-yl)-4-methylpent-1-en-3-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C2=C(C=CC3=CC4=CC5=CC=CC=C5C=C4C=C32)Cl

DOS

IR

Vibrations