Geometry & MOs

Info

ID:	127094
PubChem CID:	50990496
Reduced:	ClO2F3N3H5C10 (1)
Stoich.:	AB2C3D3E5F10 (1)
Weight, g/mol:	314.063782
ΔH_f, kcal/mol:	-156.06
Dipole, Da:	8.23
IP(EA), eV:	-10.44(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S,4R,4aS,10bR)-3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-6-one

Drug info:

PubChemData

Smile

C1=CC(=C(N=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F)Cl

DOS

IR

Vibrations