Geometry & MOs

Info

ID:	231518
PubChem CID:	87574021
Reduced:	F3O3N4H18C20 (1)
Stoich.:	A3B3C4D18E20 (1)
Weight, g/mol:	274.001094
ΔH_f, kcal/mol:	-170.13
Dipole, Da:	9.17
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.772492
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4S,6R)-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] 2,2-dichloroacetate

Drug info:

PubChemData

Smile

CC1=C(C=NC=C1)N2CC[N+](C2=O)(C3=CN(C4=CC=CC=C43)C)OC(=O)C(F)(F)F

DOS

IR

Vibrations