Geometry & MOs

Info

ID:	46353
PubChem CID:	10524015
Reduced:	NS2O7C11H15 (1)
Stoich.:	AB2C7D11E15 (1)
Weight, g/mol:	383.165663
ΔH_f, kcal/mol:	-241.84
Dipole, Da:	7.4
IP(EA), eV:	-9.8(-1.62)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,4R)-4-(2,4-difluorophenyl)-4-hydroxy-2-(hydroxymethyl)-5-(1,2,4-triazol-1-yl)pentyl] 2-methylpropanoate

Drug info:

PubChemData

Smile

CC(C)(C)/[N+](=[14CH]/C1=C(C=C(C=C1)S(=O)(=O)O)S(=O)(=O)O)/[O-]

DOS

IR

Vibrations