Geometry & MOs

Info

ID:	46041
PubChem CID:	10520684
Reduced:	PN2O7C12H19 (1)
Stoich.:	AB2C7D12E19 (1)
Weight, g/mol:	334.091334
ΔH_f, kcal/mol:	-342.64
Dipole, Da:	8.43
IP(EA), eV:	-9.28(-0.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-nitro-3-(2-nitroimidazol-1-yl)benzoate

Drug info:

PubChemData

Smile

CC1=CN(C(=NC1=O)OC)[C@H]2C[C@H]([C@H](O2)CP(=O)(O)OC)O

DOS

IR

Vibrations