Geometry & MOs

Info

ID:	191738
PubChem CID:	78183141
Reduced:	Cl2S2O6N8C22H23 (1)
Stoich.:	A2B2C6D8E22F23 (1)
Weight, g/mol:	229.015727
ΔH_f, kcal/mol:	-83.7
Dipole, Da:	18.52
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.220370
Charge, e:	0

Chem-info

IUPAC name:

3-hydroxy-9-methyl-3-oxo-3lambda6-thia-2,4,10-triazabicyclo[4.4.0]deca-1(10),2,8-triene-5,7-dione

Drug info:

PubChemData

Smile

C[N+](C)(C)CC(=O)NN=C(CC1C(=O)N=C2C=C(C=CC2=N1)Cl)C3=NC4=CC(=C(C=C4S(=N3)(=O)O)S(=O)(=O)N)Cl

DOS

IR

Vibrations