Geometry & MOs

Info

ID:	46012
PubChem CID:	10520414
Reduced:	ClO4N5C12H16 (1)
Stoich.:	AB4C5D12E16 (1)
Weight, g/mol:	329.02627
ΔH_f, kcal/mol:	-117.25
Dipole, Da:	6.26
IP(EA), eV:	-8.86(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

7-O-tert-butyl 2-O-methyl (1S,4R)-3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate

Drug info:

PubChemData

Smile

COC(=O)OCC(CCN1C=NC2=C1N=C(N=C2Cl)N)CO

DOS

IR

Vibrations