Geometry & MOs

Info

ID:	327822
PubChem CID:	126691115
Reduced:	S3C13O16H18 (1)
Stoich.:	A3B13C16D18 (1)
Weight, g/mol:	484.097876
ΔH_f, kcal/mol:	-641.51
Dipole, Da:	6.54
IP(EA), eV:	-9.55(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R)-2-(3,4,5-trinitrosobenzoyl)oxycyclohexyl] 4-amino-3,5-dinitrosobenzoate

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1OCCCOS(=O)(=O)O)C(=O)O)OC[C@@H](COS(=O)(=O)O)OS(=O)(=O)O

DOS

IR

Vibrations