Geometry & MOs

Info

ID:	216476
PubChem CID:	85086292
Reduced:	N2O3C15H17 (1)
Stoich.:	A2B3C15D17 (1)
Weight, g/mol:	274.098728
ΔH_f, kcal/mol:	-25.51
Dipole, Da:	6.38
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.780493
Charge, e:	0

Chem-info

IUPAC name:

3,7-dihydroxy-12-methyl-5-thia-1,9-diazabicyclo[7.3.1]tridecane-10,13-dione

Drug info:

PubChemData

Smile

COC(=C(CCC(=O)C1=CC=CC=C1CC=C)[N+]#N)O

DOS

IR

Vibrations