Geometry & MOs

Info

ID:	140992
PubChem CID:	52796486
Reduced:	BrN2O2C21H23 (1)
Stoich.:	AB2C2D21E23 (1)
Weight, g/mol:	455.173273
ΔH_f, kcal/mol:	-45.01
Dipole, Da:	4.35
IP(EA), eV:	-8.1(-0.91)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4E)-4-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione

Drug info:

PubChemData

Smile

CN1CCCC2=C1C=CC(=C2)CNC(=O)CCC(=O)C3=CC=C(C=C3)Br

DOS

IR

Vibrations