Geometry & MOs

Info

ID:	67020
PubChem CID:	46505714
Reduced:	BrO3H13C16 (1)
Stoich.:	AB3C13D16 (1)
Weight, g/mol:	298.076057
ΔH_f, kcal/mol:	-48.71
Dipole, Da:	3.11
IP(EA), eV:	-9.1(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-[(3-chlorophenyl)methylidene]-6-methoxy-3,4-dihydronaphthalen-1-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC=C(O3)Br)/CC2

DOS

IR

Vibrations