Geometry & MOs

Info

ID:	388780
PubChem CID:	134990179
Reduced:	O5C27H40 (1)
Stoich.:	A5B27C40 (1)
Weight, g/mol:	433.127169
ΔH_f, kcal/mol:	-220.07
Dipole, Da:	6.23
IP(EA), eV:	-9.5(0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[[(2R,4S)-2-(2,4-difluorophenyl)-4-[(4-methylphenyl)sulfonylmethyl]oxolan-2-yl]methyl]-1,2,4-triazole

Drug info:

PubChemData

Smile

CC#CCC(C)[C@@H](/C=C/[C@H]1[C@@H](C[C@H]2[C@@H]1C/C(=C/CCCC(=O)O)/C2)O)OC3CCCCO3

DOS

IR

Vibrations