Geometry & MOs

Info

ID:	45003
PubChem CID:	10507119
Reduced:	BrCl2O2N4H23C25 (1)
Stoich.:	AB2C2D4E23F25 (1)
Weight, g/mol:	562.002095
ΔH_f, kcal/mol:	28.01
Dipole, Da:	5.44
IP(EA), eV:	-9.07(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(2,5-dichlorophenyl)-6-[(E)-2-(3,4-dichlorophenyl)ethenyl]-2,8,8-trimethyl-7H-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

C1CC2=C(C=CC(=C2Cl)Cl)[C@@H](C3=C1C=C(C=N3)Br)N4CCN(CC4)C(=O)CC5=CC=[N+](C=C5)[O-]

DOS

IR

Vibrations