Geometry & MOs

Info

ID:	375687
PubChem CID:	134220800
Reduced:	BrN2O5H15C18 (1)
Stoich.:	AB2C5D15E18 (1)
Weight, g/mol:	434.127584
ΔH_f, kcal/mol:	-105.31
Dipole, Da:	1.3
IP(EA), eV:	-9.0(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

8-[4-[3-(trifluoromethyl)phenoxy]phenyl]-5lambda4-thia-2,6-diazatricyclo[6.2.2.02,7]dodec-6-ene 5-oxide

Drug info:

PubChemData

Smile

C=C(/C(=C/C1=CC(=C(C(=C1)Br)O)O)/C#N)NCC2=CC(=C(C(=C2)O)O)O

DOS

IR

Vibrations