Geometry & MOs

Info

ID:	43648
PubChem CID:	10321590
Reduced:	BrO3N4H15C18 (1)
Stoich.:	AB3C4D15E18 (1)
Weight, g/mol:	451.236513
ΔH_f, kcal/mol:	-30.51
Dipole, Da:	3.13
IP(EA), eV:	-8.74(-1.09)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[[3-[[[(E)-6,6-dimethylhept-2-en-4-ynyl]-ethylamino]methyl]phenoxy]methyl-dimethylsilyl]benzenethiol

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC2=NC(=NC=C2Br)NC3=CC=C(C=C3)C(=O)O

DOS

IR

Vibrations