Geometry & MOs

Info

ID:	54292
PubChem CID:	16959598
Reduced:	S2N3O5C13H13 (1)
Stoich.:	A2B3C5D13E13 (1)
Weight, g/mol:	587.093326
ΔH_f, kcal/mol:	-79.23
Dipole, Da:	6.88
IP(EA), eV:	-9.34(-1.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-methylphenyl)-2-[11-(4-nitrophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

Drug info:

PubChemData

Smile

CC(=O)NCC1=CC=C(S1)S(=O)(=O)NC2=CC(=CC=C2)[N+](=O)[O-]

DOS

IR

Vibrations