Geometry & MOs

Info

ID:	217912
PubChem CID:	85088571
Reduced:	NO2C18H22 (1)
Stoich.:	AB2C18D22 (1)
Weight, g/mol:	411.084869
ΔH_f, kcal/mol:	-58.94
Dipole, Da:	3.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755692
Charge, e:	0

Chem-info

IUPAC name:

7-[[2-(2-amino-1,3-oxazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Drug info:

PubChemData

Smile

CC12CCC3C4=C(CC[N+]3=C1CCC2=O)C=C(C=C4)OC

DOS

IR

Vibrations