Geometry & MOs

Info

ID:	217988
PubChem CID:	85088701
Reduced:	O2N8C21H24 (1)
Stoich.:	A2B8C21D24 (1)
Weight, g/mol:	418.087495
ΔH_f, kcal/mol:	34.32
Dipole, Da:	5.69
IP(EA), eV:	-9.37(-0.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-thiacyclodec-6-en-3,8-diyn-5-yl 2-(5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate

Drug info:

PubChemData

Smile

CN1C(=O)C2C(N=C(N2CC3=CC=CC=C3C#N)N4CCCC(C4)N)N(C1=O)CC#N

DOS

IR

Vibrations