Geometry & MOs

Info

ID:	165238
PubChem CID:	74519791
Reduced:	BrO3H11C16 (1)
Stoich.:	AB3C11D16 (1)
Weight, g/mol:	448.199822
ΔH_f, kcal/mol:	-52.45
Dipole, Da:	2.03
IP(EA), eV:	-9.32(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[[4-[2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoate

Drug info:

PubChemData

Smile

C1C(=CC2=CC(=C(C=C2)O)Br)C(=O)C3=CC=CC=C3O1

DOS

IR

Vibrations