Geometry & MOs

Info

ID:	409261
PubChem CID:	135082041
Reduced:	ClNO6C11H12 (1)
Stoich.:	ABC6D11E12 (1)
Weight, g/mol:	242.090272
ΔH_f, kcal/mol:	-2.0
Dipole, Da:	14.39
IP(EA), eV:	-9.78(-2.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrazol-5-yl]ethanone

Drug info:

PubChemData

Smile

CC1=[NH+]OC(=C1)COC2=CC=CC=C2.[O-]Cl(=O)(=O)=O

DOS

IR

Vibrations