Geometry & MOs

Info

ID:	180342
PubChem CID:	76617359
Reduced:	SO4N6C35H40 (1)
Stoich.:	AB4C6D35E40 (1)
Weight, g/mol:	454.113333
ΔH_f, kcal/mol:	-61.88
Dipole, Da:	4.86
IP(EA), eV:	-7.93(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-oxo-7-(4-phenylsulfanylphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)NC(=O)C2=C3C4C(NCNC4S2)N(C(=O)N3)C5=CC=C(C=C5)CC6=CC=CC=C6)OCCN7CCCCC7

DOS

IR

Vibrations