Geometry & MOs

Info

ID:	1055
PubChem CID:	3725
Reduced:	INO5H12C17 (1)
Stoich.:	ABC5D12E17 (1)
Weight, g/mol:	436.97602
ΔH_f, kcal/mol:	-83.24
Dipole, Da:	5.56
IP(EA), eV:	-9.15(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3,4-dihydroxybenzoyl)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)prop-2-enenitrile

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C=C(C#N)C(=O)C2=CC(=C(C=C2)O)O)I)O

DOS

IR

Vibrations