Geometry & MOs

Info

ID:	178397
PubChem CID:	76322201
Reduced:	BrSO2N3H20C22 (1)
Stoich.:	ABC2D3E20F22 (1)
Weight, g/mol:	429.93743
ΔH_f, kcal/mol:	22.58
Dipole, Da:	4.06
IP(EA), eV:	-9.02(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(3-bromo-2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CCC1=C(NC(=NC1=O)SCC2=CC=C(C=C2)OC)C(C#N)C3=CC=C(C=C3)Br

DOS

IR

Vibrations